Home Page Flashcards 3,7-Dimethyl-1,3,6-octatriene C10H16 structure - Flashcards

3,7-Dimethyl-1,3,6-octatriene C10H16 structure – Flashcards

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Contents

Experimental Melting Point:
Experimental Boiling Point:
Appearance:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₀H₁₆
Average mass	136.234 Da
Density	0.8±0.1 g/cm³
Boiling Point	175.2±10.0 °C at 760 mmHg
Flash Point	46.9±13.8 °C
Molar Refractivity	47.9±0.3 cm³
Polarizability	19.0±0.5 10^-24cm³
Surface Tension	23.3±3.0 dyne/cm
Molar Volume	175.5±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  70 °C / 100 mmHg FooDB FDB009953
- Experimental Boiling Point:
  
  73 °C (Oil) FooDB FDB009953
Miscellaneous
- Appearance:
  
  Oil with pleasant odour FooDB FDB009953

Gas Chromatography

Retention Index (Kovats):

1043 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; Start time: 3 min; CAS no: 13877913; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Allegrone, G.; Belliardo, F.; Cabella, P., Comparison of volatile concentrations in hand-squeezed juices of four different lemon varieties, J. Agric. Food Chem., 54, 2006, 1844-1848.) NIST Spectra nist ri

1038 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 13877913; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Riu-Aumatell, M.; Castellari, M.; Lopez-Tamames, E.; Galassi, S.; Buxaderas, S., Characterisation of volatile compounds of fruit juices and nectars by HS/SPME and GC/MS, Food Chem., 87, 2004, 627-637.) NIST Spectra nist ri

1007 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; CAS no: 13877913; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tepe, B.; Sokmen, M.; Sokmen, A.; Daferera, D.; Polissiou, M., Antimicrobial and antioxidative activity of the essential oil and various extracts of Cyclotrichium origanifolium (Labill.) Manden. & Scheng., J. Food Eng., 69, 2005, 335-342.) NIST Spectra nist ri

1050 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 15 min; Start time: 1 min; CAS no: 13877913; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Juliani, H.R.; Simon, J.E., Antioxidant acitivity of basil, in Trends in new crops and new uses, Janick,J.; Whipkey,A., ed(s), ASHA Press, Alexandria, Va, 2002, 575-579.) NIST Spectra nist ri

1023 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 13877913; Active phase: DB-5; Data type: Kovats RI; Authors: Lopes, N.P.; Kato, M.J.; Andrade, E.H.A.; Maia, J.G.S.; Yoshida, M.; Planchart, A.R.; Katzin, A.M., Antimalarial use of volatile oil from leaves of Virola surinamensis (Rol.) Warb. by Waiapi Amazon Indians, J. Ethnopharmacol., 67, 1999, 313-319.) NIST Spectra nist ri

1026 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 13877913; Active phase: DB-5; Data type: Kovats RI; Authors: Lopes, N.P.; Kato, M.J.; Andrade, E.H.A.; Maia, J.G.S.; Yoshida, M.; Planchart, A.R.; Katzin, A.M., Antimalarial use of volatile oil from leaves of Virola surinamensis (Rol.) Warb. by Waiapi Amazon Indians, J. Ethnopharmacol., 67, 1999, 313-319.) NIST Spectra nist ri

1250 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 13877913; Active phase: Supelcowax; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Riu-Aumatell, M.; Castellari, M.; Lopez-Tamames, E.; Galassi, S.; Buxaderas, S., Characterisation of volatile compounds of fruit juices and nectars by HS/SPME and GC/MS, Food Chem., 87, 2004, 627-637.) NIST Spectra nist ri

1252 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; Start time: 10 min; CAS no: 13877913; Active phase: DB-Wax; Data type: Kovats RI; Authors: Umano, K.; Shibamoto, T., A new method of headspace sampling: grapefruit volatiles, in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Elsevier, New York, 1988, 981-998.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1032 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 120 min; CAS no: 13877913; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S., Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum, J. Agric. Food Chem., 54, 2006, 8848-8854., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; CAS no: 13877913; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Cavalli, J.-F.; Fernandez, X.; Lizzani-Cievelier, L.; Loiseau, A.-M., Characterization of volatile compounds of French and Spanish virgin olive oil by HS-SPME: identification of quality-freshness markers, Food Chem., 88, 2004, 151-157.) NIST Spectra nist ri

1038 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 13877913; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Castellote, A.I.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Analysis of virgin olive oil volatile compounds by headspace solid-phase microextraction coupled to gas chromatography with mass spectrometric and flame ionization detection, J. Chromatogr. A, 983, 2003, 19-33.) NIST Spectra nist ri

1040 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min) =>6C/min =>160C =>10C/min =>300C (10min); CAS no: 13877913; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yu, Y.; Huang, T.; Yang, B.; Liu, X.; Duan, G., Development of gas chromatography-mass spectrometry with microwave distillation and simultaneous solid-phase microextraction for rapid determination of volatile constituents in ginger, J. Pharm. Biomed. Anal., 43, 2007, 24-31., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 13877913; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Solid-phase microextraction in the analysis of virgin olive oil volatile fraction: characterization of virgin olive oils from two distinct geographical areas of Northern Italy, J. Agric. Food Chem., 51, 2003, 6572-6577.) NIST Spectra nist ri

1035 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; Start time: 6 min; CAS no: 13877913; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cimanga, K.; Apers, S.; de Bruyne, T.; van Miert, S.; Hermans, N.; Totte, J.; Pieters, L.; Vlietinck, A.J., Chemical composition and antifungal activity of essential oils of some aromatic medicinal plants growing in the democratic republic of Congo, J. Essent. Oil Res., 14(5), 2002, 382-387.) NIST Spectra nist ri

1038.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 165 C; End time: 3 min; Start time: 1 min; CAS no: 13877913; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Dimandja, J.-M.D.; Stanfill, S.B.; Grainger, J.; Patterson, D.G., Jr., Application of comprehensive two-dimensional gas chromatography (GC x GC) to the qualitative analysis of essential oils, J. Hi. Res. Chromatogr., 23(3), 2000, 208-214.) NIST Spectra nist ri

1039 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 260 C; CAS no: 13877913; Active phase: SPB-1; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Choo, L.-C.; Wong, S.-M.; Liew, K.-Y., Essential oil of nutmeg pericarp, J. Sci. Food Agric., 79, 1999, 1954-1957.) NIST Spectra nist ri

1031 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C =>4C/min =>180C=>10C/min =>250C; CAS no: 13877913; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Albuquerque, M.R.J.R.; Canuto, K.M.; Pessoa, O.D.L.; Nunes, E.P.; Nascimento, R.F.; Silveira, E.R., Essential oil composition of Verbesina diversifolia DC, Flavour Fragr. J., 21, 2006, 634-636.) NIST Spectra nist ri

1048 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: >2.5C/min =>180C =>100C/min =>250C (7.3min); CAS no: 13877913; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Goodner, K.L.; Mahattanatawee, K.; Plotto, A.; Sotomayor, J.A.; Jordan, M.J., Aromatic profiles of Thymus hyemalis and Spanish T. vulgaris essential oils by GC-MS/GC-O, Ind. Crops Prod., 24, 2006, 264-268.) NIST Spectra nist ri

1044 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 4 min; CAS no: 13877913; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, M.R.; El-Aty, A.M.A.; Choi, J.-H.; Lee, K.B.; Shim, J.H., Identification of volatile components in Angelica species using supercritical-CO2 fluid extraction and solid phase microextraction coupled to gas chromatography-mass spectrometry, Biomedical Chromatography, 20, 2006, 1267-1273., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; CAS no: 13877913; Active phase: SPB-5; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: King, J.R.; Knight, R.J., Volatile components of the leaves of various avocado cultivars, J. Agric. Food Chem., 40(7), 1992, 1182-1185.) NIST Spectra nist ri

996.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 13877913; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mauriello, G.; Marino, R.; D’Auria, M.; Cerone, G.; Luigi Rana, G., Determination of volatile organic compounds from Truffles via SPME-GC-MS, J. Chromatogr. Sci., 42(6), 2004, 299-305.) NIST Spectra nist ri

1037 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(3min) =; 3C/min =; 150C(10min) =; 10 C/min =;250C; CAS no: 13877913; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gulluce, M.; Sokmen, M.; Daferera, D.; Agar, G.; Ozkan, H.; Kartal, N.; Polissiou, M.; Sokmen, A.; Sahin, F., In vitro antibacterial, antifungal, and antioxidant activities of the essential oil and methanol extracts of herbal parts and callus cultures of Satureja hortensis L., J. Agric. Food Chem., 51, 2003, 3958-3965.) NIST Spectra nist ri

1046 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 13877913; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Reverchon, E.; Porta, G.D.; Gorgoglione, D., Supercritical CO2 extraction of volatile oil from rose concrete, Flavour Fragr. J., 12, 1997, 37-41.) NIST Spectra nist ri

1027 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 0C(5min) =;60C/min =;60C (5min) =;4C/min =;250C (5min); CAS no: 13877913; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Storer, J.R.; Elmore, J.S.; van Emden, H.F., Airborne volatiles from the foliage of three cultivars of autumn flowering chrysanthemums, Phytochemistry, 34(6), 1993, 1489-1492.) NIST Spectra nist ri

1246 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 220 C; End time: 20 min; Start time: 8 min; CAS no: 13877913; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Povolo, M.; Contarini, G.; Mele, M.; Secchiari, P., Study on the influence of pasture on volatile fraction of Ewes’ dairy products by solid-phase microextraction and gas chromatography-mass spectrometry, J. Dairy Sci., 90, 2007, 556-569.) NIST Spectra nist ri

1250 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 13877913; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Castellote, A.I.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Analysis of virgin olive oil volatile compounds by headspace solid-phase microextraction coupled to gas chromatography with mass spectrometric and flame ionization detection, J. Chromatogr. A, 983, 2003, 19-33.) NIST Spectra nist ri

1247 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 13877913; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Solid-phase microextraction in the analysis of virgin olive oil volatile fraction: characterization of virgin olive oils from two distinct geographical areas of Northern Italy, J. Agric. Food Chem., 51, 2003, 6572-6577.) NIST Spectra nist ri

1255 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; CAS no: 13877913; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choo, L.-C.; Wong, S.-M.; Liew, K.-Y., Essential oil of nutmeg pericarp, J. Sci. Food Agric., 79, 1999, 1954-1957.) NIST Spectra nist ri

Retention Index (Linear):

1041 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 260 C; End time: 5 min; Start time: 3 min; CAS no: 13877913; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dob, T.; Berramdane, T.; Chelgoum, C., Chemical composition of essential oil of Pinus halepensis Miller growing in Algeria, C.R. Chim., 8, 2005, 1939-1945.) NIST Spectra nist ri

1032 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 20 min; CAS no: 13877913; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Brat, P.; Rega, B.; Alter, P.; Reynes, M.; Brillouet, J.-M., Distribution of volatile compounds in the pulp, cloud, and serum of freshly squeezed orange juice, J. Agric. Food Chem., 51, 2003, 3442-3447.) NIST Spectra nist ri

1024 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 13877913; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Cavalli, J.-F.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Comparison of static headspace, headspace solid phase microextraction, headspace sorptive extraction, and direct thermal desorption techniques on chemical composition of French olive oils, J. Agric. Food Chem., 51, 2003, 7709-7716.) NIST Spectra nist ri

1029 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 13877913; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Cavalli, J.-F.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Comparison of static headspace, headspace solid phase microextraction, headspace sorptive extraction, and direct thermal desorption techniques on chemical composition of French olive oils, J. Agric. Food Chem., 51, 2003, 7709-7716.) NIST Spectra nist ri

1031 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>5C/min =>200C (2min)=> 30C/min =>260C; CAS no: 13877913; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Carasek, E.; Pawliszyn, J., Screening of Tropical Fruit Volatile Compounds Using Solid-Phase Microextraction (SPME) Fibers and Internally Cooled SPME Fiber, J. Agric. Food Chem., 54, 2006, 8688-8696., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 13877913; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Cavalli, J.-F.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Comparison of static headspace, headspace solid phase microextraction, headspace sorptive extraction, and direct thermal desorption techniques on chemical composition of French olive oils, J. Agric. Food Chem., 51, 2003, 7709-7716.) NIST Spectra nist ri

1037 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: -20C (5min) => 10C/min => 100C => 4C/min =>200C => 10C/min => 280C; CAS no: 13877913; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Eri, S.; Khoo, B.K.; Lech, J.; Hartman, T.G., Direct thermal desorption-gas chromatography and gas chromatography-mass spectrometry profiling of hop (Humulus lupulus L.) essential oils in support of varietal characterization, J. Agric. Food Chem., 48, 2000, 1140-1149.) NIST Spectra nist ri

1058 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 260 C; End time: 15 min; Start time: 1 min; CAS no: 13877913; Active phase: Equity-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Rocha, S.M.; Coelho, E.; Zrostlikova, J.; Delgadillo, I.; Coimbra b, M.A., Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry of monoterpenoids as a powerful tool for grape origin traceability, J. Chromatogr. A, 1161, 2007, 292-299.) NIST Spectra nist ri

1027.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 13877913; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao C.X.; Li, X.N.; Liang Y.Z.; Fang H.Z.; Huang L.F.; Guo F.Q., Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods, Chemom. Intell. Lab. Syst., 82, 2006, 218-228.) NIST Spectra nist ri

1050 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 90 C; End T: 220 C; Start time: 2 min; CAS no: 13877913; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Agnihotri, V.K.; Agarwal, S.G.; Dhar, P.L.; Thappa, R.K.; Baleshwar; Kapahi, B.K.; Saxena, R.K.; Qazi, G.N., Essential oil composition of Mentha pulegium L. growing wild in the north-western Himalayas India, Flavour Fragr. J., 20, 2005, 607-610.) NIST Spectra nist ri

1044 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 13877913; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Karioti, A.; Skaltsa, H.; Demetzos, C.; Perdetzoglou, D.; Economakis, C.D.; Salem, A.B., Effect of nitrogen concentration of the nutrient solution on the volatile constituents of leaves of Salvia fruticosa Mill. in solution culture, J. Agric. Food Chem., 51, 2003, 6505-6508.) NIST Spectra nist ri

1235 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 180 C; End time: 15 min; Start time: 4 min; CAS no: 13877913; Active phase: HP-20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Maric, S.; Jukic, M.; Katalinic, V.; Milos, M., Comparison of chemical composition and free radical scavenging ability of glycosidically bound and free volatiles from Bosnian pine (Pinus heldreichii Christ. var. leucodermis), Molecules, 12, 2007, 283-289.) NIST Spectra nist ri

1233 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 4 min; CAS no: 13877913; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C., Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. & P.), J. Agric. Food Chem., 54, 2006, 509-516.) NIST Spectra nist ri

1276 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 90 C; End T: 220 C; Start time: 2 min; CAS no: 13877913; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Agnihotri, V.K.; Agarwal, S.G.; Dhar, P.L.; Thappa, R.K.; Baleshwar; Kapahi, B.K.; Saxena, R.K.; Qazi, G.N., Essential oil composition of Mentha pulegium L. growing wild in the north-western Himalayas India, Flavour Fragr. J., 20, 2005, 607-610.) NIST Spectra nist ri

1247 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 220 C; End time: 15 min; Start time: 3 min; CAS no: 13877913; Active phase: PEG; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dob, T.; Berramdane, T.; Chelgoum, C., Chemical composition of essential oil of Pinus halepensis Miller growing in Algeria, C.R. Chim., 8, 2005, 1939-1945.) NIST Spectra nist ri

1251 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 240 C; Start time: 5 min; CAS no: 13877913; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Rega, B.; Fournier, N.; Nicklaus, S.; Guichard, E., Role of pulp in flavor release and sensory perception in orange juice, J. Agric. Food Chem., 52, 2004, 4204-4212.) NIST Spectra nist ri

1230 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 20 min; CAS no: 13877913; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Brat, P.; Rega, B.; Alter, P.; Reynes, M.; Brillouet, J.-M., Distribution of volatile compounds in the pulp, cloud, and serum of freshly squeezed orange juice, J. Agric. Food Chem., 51, 2003, 3442-3447.) NIST Spectra nist ri

1239 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 13877913; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Chevance, F.F.V.; Farmer, L.J., Release of volatile odor compounds from full-fat and reduced-fat frankfurters, J. Agric. Food Chem., 47, 1999, 5161-5168.) NIST Spectra nist ri

1254 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C=>(6C/min)=>80C(6min)=>(15C/min)=>200C(10min); CAS no: 13877913; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cadwallader, K.R.; Xu, Y., Analysis of volatile components in fresh grapefruit juice by purge and trap/gas chromatography, J. Agric. Food Chem., 42, 1994, 782-784.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	0.8±0.1 g/cm³
Boiling Point:	175.2±10.0 °C at 760 mmHg
Vapour Pressure:	1.6±0.2 mmHg at 25°C
Enthalpy of Vaporization:	39.5±0.8 kJ/mol
Flash Point:	46.9±13.8 °C
Index of Refraction:	1.458
Molar Refractivity:	47.9±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	4.70
ACD/LogD (pH 5.5):	4.26
ACD/BCF (pH 5.5):	1016.41
ACD/KOC (pH 5.5):	4943.80
ACD/LogD (pH 7.4):	4.26
ACD/BCF (pH 7.4):	1016.41
ACD/KOC (pH 7.4):	4943.80
Polar Surface Area:	0 Å²
Polarizability:	19.0±0.5 10^-24cm³
Surface Tension:	23.3±3.0 dyne/cm
Molar Volume:	175.5±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 164.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): -64.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.68 (Mean VP of Antoine & Grain methods)
 BP (exp database): 73 @ 21 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.012
 log Kow used: 4.80 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 38.089 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.17E-001 atm-m3/mole
 Group Method: 6.58E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.388E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.80 (KowWin est)
 Log Kaw used: 1.402 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.398
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6827
 Biowin2 (Non-Linear Model) : 0.7454
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8981 (weeks )
 Biowin4 (Primary Survey Model) : 3.6512 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3884
 Biowin6 (MITI Non-Linear Model): 0.3150
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2557
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.2323
 BioHC Half-Life (days) : 1.7074

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 327 Pa (2.45 mm Hg)
 Log Koa (Koawin est ): 3.398
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.18E-009 
 Octanol/air (Koa) model: 6.14E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.32E-007 
 Mackay model : 7.35E-007 
 Octanol/air (Koa) model: 4.91E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 230.2420 E-12 cm3/molecule-sec
 Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.557 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 61.000000 E-17 cm3/molecule-sec
 Half-Life = 0.019 Days (at 7E11 mol/cm3)
 Half-Life = 27.053 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 5.33E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1269
 Log Koc: 3.103 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.995 (BCF = 988)
 log Kow used: 4.80 (estimated)

 Volatilization from Water:
 Henry LC: 0.0658 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.201 hours
 Half-Life from Model Lake : 111 hours (4.624 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.49 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 45.09 percent
 Total to Air: 52.23 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0294 0.121 1000 
 Water 17.6 360 1000 
 Soil 69.3 720 1000 
 Sediment 13 3.24e+003 0 
 Persistence Time: 345 hr

Click to predict properties on the Chemicalize site

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3,7-Dimethyl-1,3,6-octatriene C10H16 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Appearance:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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