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Home Page Flashcards (3E,5E)-3,5-Octadien-2-one C8H12O structure - Flashcards

(3E,5E)-3,5-Octadien-2-one C8H12O structure – Flashcards

Flashcard maker : Malcolm Bright

Molecular Formula C8H12O
Average mass 124.180 Da
Density 0.9±0.1 g/cm3
Boiling Point 194.6±9.0 °C at 760 mmHg
Flash Point 69.3±11.9 °C
Molar Refractivity 39.3±0.3 cm3
Polarizability 15.6±0.5 10-24cm3
Surface Tension 26.8±3.0 dyne/cm
Molar Volume 144.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      220 °C Food and Agriculture Organization of the United Nations (E,E)-Octa-3,5-dien-2-one

    • Experimental Refraction Index:

      1.508-1.516 Food and Agriculture Organization of the United Nations (E,E)-Octa-3,5-dien-2-one
  • Miscellaneous

    • Appearance:

      Colourless to pale yellow liquid; pungent herbaceous odour Food and Agriculture Organization of the United Nations (E,E)-Octa-3,5-dien-2-one
  • Gas Chromatography

    • Retention Index (Kovats):

      968 (estimated with error: 57) NIST Spectra mainlib_53602, mainlib_249231, replib_121808, replib_293080
      1072 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 30086023; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      1524 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 30086023; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1068 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 30086023; Active phase: RTX-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336., 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: 40 min; CAS no: 30086023; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Valette, L.; Fernandez, X.; Poulain, S.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Chemical composition of the volatile extracts from Brassica oleracea L. var. botrytis ‘Romanesco’ cauliflower seeds, Flavour Fragr. J., 21, 2006, 107-110., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 170 C; Start time: 3 min; CAS no: 30086023; Active phase: SE-30; Data type: Normal alkane RI; Authors: Heydanek, M.G.; McGorrin, R.J., Gas chromatography-mass spectroscopy identification of volatiles from rancid oat groats, J. Agric. Food Chem., 29, 1981, 1093-1095.) NIST Spectra nist ri
      1057 (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: 220 C; End time: 40 min; CAS no: 30086023; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Valette, L.; Fernandez, X.; Poulain, S.; Loiseau, A.-M.; Lizzani-Cuvelier, L.; Levieil, R.; Restier, L., Volatile constituents from Romanesco cauliflower, Food Chem., 80, 2003, 353-358.) NIST Spectra nist ri
      1074 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 30086023; Active phase: Optima-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Brun, G.; Bessiere, J.-M.; Dijoux-Franca, M.-G.; David, B.; Mariotte, A.-M., Volatile components of Catharanthus roseus (L.) G. Don (Apocynaceae), Flavour Fragr. J., 16, 2001, 116-119.) NIST Spectra nist ri
      1063 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 200 C; End time: 20 min; Start time: 25 min; CAS no: 30086023; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Buttery, R.G.; Ling, L.C., Volatile flavor components of corn tortillas and related products, J. Agric. Food Chem., 43, 1995, 1878-1882., 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: 4 K/min; Start T: 30 C; End T: 200 C; End time: 20 min; Start time: 25 min; CAS no: 30086023; Active phase: DB-1; Data type: Normal alkane RI; Authors: Hansen, M.; Buttery, R.G.; Stern, D.J.; Cantwell, M.I.; Ling, L.C., Broccoli storage under low-oxygen atmosphere: Identification of higher boiling volatiles, J. Agric. Food Chem., 40(5), 1992, 850-852.) NIST Spectra nist ri
      1069 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 170 C; Start time: 3 min; CAS no: 30086023; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Heydanek, M.G.; McGorrin, R.J., Gas chromatography-mass spectroscopy investigations on the flavor chemistry of oat groats, J. Agric. Food Chem., 29, 1981, 950-954.) NIST Spectra nist ri
      1073 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (5 min) ^ 2 0C/min -> 100 0C (5 min) ^ 5 0C/min -> 300 0C; CAS no: 30086023; Active phase: RTX-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336.) NIST Spectra nist ri
      1066 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2.8 min) ^ 5.5 0C/min -> 140 0C (1 min) ^ 4.5 oC/min -> 220 0C -> 225 0C (2 min) ^ 3.4 0C/min -> 265 0C (5 min); CAS no: 30086023; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhu, M.; Li, E.; He, H., Determination of volatile chemical constitutes in tea by simultaneous distillation extraction, vacuum hydrodistillation and thermal desrption, Chromatographia, 68(7/8), 2008, 603-610.) NIST Spectra nist ri
      1091 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2.8 min) ^ 5.5 0C/min -> 140 0C (1 min) ^ 4.5 oC/min -> 220 0C -> 225 0C (2 min) ^ 3.4 0C/min -> 265 0C (5 min); CAS no: 30086023; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhu, M.; Li, E.; He, H., Determination of volatile chemical constitutes in tea by simultaneous distillation extraction, vacuum hydrodistillation and thermal desrption, Chromatographia, 68(7/8), 2008, 603-610.) NIST Spectra nist ri
      1093.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 30086023; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      1549 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ 2 0C/min -> 100 0C (5 min) ^ 5 0C/min -> 250 0C; CAS no: 30086023; Active phase: DB-FFAP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336.) NIST Spectra nist ri
      1563 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 30086023; Active phase: DB-FFAP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 30086023; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
      1570 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 30086023; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rochat, S.; Egger, J.; Chaintreau, A., Strategy for the identification of key odorants: application to shrimp aroma, J. Chromatogr. A, 1216, 2009, 6424-6432., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 40 C; End T: 175 C; Start time: 5 min; CAS no: 30086023; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hsieh, T.C.Y.; Williams, S.S.; Vejaphan, W.; Meyers, S.P., Characterization of Volatile Components of Menhaden Fish (Brevoortia tyrannus) Oil, J. Amer. Oil Chem. Soc., 66(1), 1989, 114-117.) NIST Spectra nist ri
      1585 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 200 C; End time: 9.5 min; Start time: 3 min; CAS no: 30086023; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rochat, S.; Egger, J.; Chaintreau, A., Strategy for the identification of key odorants: application to shrimp aroma, J. Chromatogr. A, 1216, 2009, 6424-6432.) NIST Spectra nist ri
      1590 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 200 C; End time: 9.5 min; Start time: 3 min; CAS no: 30086023; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rochat, S.; Egger, J.; Chaintreau, A., Strategy for the identification of key odorants: application to shrimp aroma, J. Chromatogr. A, 1216, 2009, 6424-6432.) NIST Spectra nist ri
      1608 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 200 C; End time: 9.5 min; Start time: 3 min; CAS no: 30086023; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rochat, S.; Egger, J.; Chaintreau, A., Strategy for the identification of key odorants: application to shrimp aroma, J. Chromatogr. A, 1216, 2009, 6424-6432.) NIST Spectra nist ri
      1609 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 200 C; End time: 9.5 min; Start time: 3 min; CAS no: 30086023; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rochat, S.; Egger, J.; Chaintreau, A., Strategy for the identification of key odorants: application to shrimp aroma, J. Chromatogr. A, 1216, 2009, 6424-6432.) NIST Spectra nist ri
      1610 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 200 C; End time: 9.5 min; Start time: 3 min; CAS no: 30086023; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rochat, S.; Egger, J.; Chaintreau, A., Strategy for the identification of key odorants: application to shrimp aroma, J. Chromatogr. A, 1216, 2009, 6424-6432.) NIST Spectra nist ri
      1595 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 30086023; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Wierda R.L.; Fletcher G.; Xu L.; Dufour J.P., Analysis of volatile compounds as spoilage indicators in fresh king salmon (Oncorhynchus tshawytscha) during storage using SPME-GC-MS, J. Agric. Food Chem., 54, 2006, 8480-8490.) NIST Spectra nist ri
      1573 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min => 220C(10min) =>1C/min =>240C; CAS no: 30086023; Active phase: HP Innowax FSP; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Altintas, A.; Kose, Y.B.; Yucel, E.; Demirci, B.; Baser, K.H.C., Composition of the essential oil of Centaurea dichroa, Chem. Nat. Compd. (Engl. Transl.), 40(6), 2004, 604-605, In original 496-497., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 30086023; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Saglam, H.; Gozler, T.; Kivcak, B.; Demirci, B.; Baser, K.H.C., Volatile compounds from Haplophyllum myrtifolium, Chem. Nat. Compd. (Engl. Transl.), 37(5), 2001, 442-444., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min=>240C; CAS no: 30086023; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Ozek, T.; Kirimer, N.; Deliorman, D.; Ergun, F., Composition of the essential oils of Galium aparine L. and Galium odoratum (L.) Scop. from Turkey, J. Essent. Oil Res., 16, 2004, 305-307.) NIST Spectra nist ri
      1569 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 150 0C ^ 4 0C/min -> 200 0C; CAS no: 30086023; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) NIST Spectra nist ri
      1566 (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: 30 C; End T: 170 C; End time: 30 min; Start time: 4 min; CAS no: 30086023; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Buttery, R.G.; Ling, L.C., Additional studies on flavor components of corn tortilla chips, J. Agric. Food Chem., 46(7), 1998, 2764-2769.) NIST Spectra nist ri
      1565 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 2 0C/min -> 80 0C ^ 3 0C/min -> 100 0C ^ 4 0C/min -> 220 0C (30 min); CAS no: 30086023; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
      1578 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 30086023; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
      1575 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 240 C; Start time: 5 min; CAS no: 30086023; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F., Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki, Nippon nogei kagaku kaishi, 70(2), 1996, 151-160.) NIST Spectra nist ri
      1539 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 30086023; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 30086023; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A.; Kator, K., Volatile constituents of Rooibos tea (Aspalathus linearis) as affected by extraction process, J. Agric. Food Chem., 41(4), 1993, 633-636., 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: 60 C; End T: 180 C; Start time: 4 min; CAS no: 30086023; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Kawakami, M.; Ganguly, S.N.; Banerjee, J.; Kobayashi, A., Aroma composition of oolong tea and black tea by brewed extraction method and characterizing compounds of Darjeeling tea aroma, J. Agric. Food Chem., 43, 1995, 200-207.) NIST Spectra nist ri
      1569.8 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; Start time: 4 min; CAS no: 30086023; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Karahadian, C.; Johnson, K.A., Analysis of headspace volatiles and sensory characteristics of fresh corn tortillas made from fresh masa dough and spray-dried masa flour, J. Agric. Food Chem., 41, 1993, 791-799.) NIST Spectra nist ri
      1550 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.64 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 170 C; Start time: 30 min; CAS no: 30086023; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Buttery, R.G.; Kamm, J.A., Volatile components of alfalfa: possible insect host plant attractants, J. Agric. Food Chem., 28, 1980, 978-981., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.64 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 170 C; Start time: 30 min; CAS no: 30086023; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Buttery, R.G.; Ling, L.C.; Teranishi, R., Volatile of corn tassels: possible corn ear worm attractants, J. Agric. Food Chem., 28, 1980, 771-774., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.64 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 170 C; Start time: 30 min; CAS no: 30086023; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Buttery, R.G.; Parker, F.D.; Teranishi, R.; Mon, T.R.; Ling, L.C., Volatile components of alfalfa leaf-cutter bee cells, J. Agric. Food Chem., 29, 1981, 955-958.) NIST Spectra nist ri

    • Retention Index (Linear):

      1072 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 30086023; Active phase: SPB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 1154, 2007, 331-341.) NIST Spectra nist ri
      1098 (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: 10 K/min; Start T: 35 C; End T: 225 C; End time: 25 min; Start time: 5 min; CAS no: 30086023; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lozano P.R.; Drake M.; Benitez D.; Cadwallader K.R., Instrumental and sensory characterization of heat-induced odorants in aseptically packaged soy milk, J. Agric. Food Chem., 55, 2007, 3018-3026.) NIST Spectra nist ri
      1100 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; CAS no: 30086023; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Solina, M.; Baumgartner, P.; Johnson, R.L.; Whitfield, F.B., Volatile aroma components of soy protein isolate and acid-hydrolysed vegetable protein, Food Chem., 90, 2005, 861-873.) NIST Spectra nist ri
      1083 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 40C(3min)=>10C/min=>60C =3C/min => 150C => 20C/min => 250C (5min); CAS no: 30086023; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Boue, S.M.; Shih, B.Y.; Carter-Wientjes, C.H.; Cleveland, T.E., Identification of volatile compounds in soybean at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 51, 2003, 4873-4876.) NIST Spectra nist ri
      1068 (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 (1min) =>5C/min => 100C => 10C/min => 250C (9min); CAS no: 30086023; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 49, 2001, 1345-1352.) NIST Spectra nist ri
      1107 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: oC(5min) =>60C/min => 60C (5min) =>4C/min =>250C; CAS no: 30086023; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Parker, J.K.; Hassell, G.M.E.; Mottram, D.S.; Guy, R.C.E., Sensory and instrumental analyses of volatiles generated during the extrusion cooking of oat flours, J. Agric. Food Chem., 48, 2000, 3497-3506.) NIST Spectra nist ri
      1569 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 225 C; End time: 25 min; Start time: 5 min; CAS no: 30086023; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lozano P.R.; Drake M.; Benitez D.; Cadwallader K.R., Instrumental and sensory characterization of heat-induced odorants in aseptically packaged soy milk, J. Agric. Food Chem., 55, 2007, 3018-3026.) NIST Spectra nist ri
      1521 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 30086023; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Romeo, V.; Ziino, M.; Giuffrrida, D.; Condurso, C.; Verzera, A., Flavour profile of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC?MS, Food Chem., 101, 2007, 1272-1278.) NIST Spectra nist ri
      1570 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C=> 6C/min => 70C =>4C/min => 150C => 10C/min => 250C; CAS no: 30086023; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pennarun, A.-L.; Prost, C.; Haure, J.; Demaimay, M., Comparison of two microalgal diets. 2. Influence on odorant composition and organoleptic qualities of raw oysters (Crassostrea gigas), J. Agric. Food Chem., 51, 2003, 2011-2018., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C=> 6C/min =>70C =>4C/min=>150C =>10C/min =>250C; CAS no: 30086023; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pennarun, A.L.; Prost, C.; Demaimay, M., Identification and origin of the character-impact compounds of raw oyster Crassostrea gigas, J. Sci. Food Agric., 82, 2002, 1652-1660., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 230 C; End time: 25 min; Start time: 5 min; CAS no: 30086023; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fernandez-Segovia, I.; Escriche, I.; Gomez-Sintes, M.; Fuentes, A.; Serra, J.A., In?uence of di?erent preservation treatments on the volatile fraction of desalted cod, Food Chem., 98, 2006, 473-482.) NIST Spectra nist ri
      1565 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 203 C; Start time: 4 min; CAS no: 30086023; Active phase: CP-Wax 52CB; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alasalvar, C.; Taylor, K.D.A.; Shahidi, F., Comparison of volatiles of cultured and wild sea bream (Sparus aurata) during storage in ice by dynamic headspace analysis/gas chromatography-mass spectrometry, J. Agric. Food Chem., 53, 2005, 2616-2622.) NIST Spectra nist ri
      1527 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 2 min; CAS no: 30086023; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Nisyrios, I.; Mottram, D.S., Analysis of the headspace aroma compounds of walnuts (Juglans regia L.), Flavour Fragr. J., 20, 2005, 501-506.) NIST Spectra nist ri
      1576 (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: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 30086023; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 47, 1999, 2280-2287.) NIST Spectra nist ri
      1575 (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: 30086023; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Baek, H.H.; Cadwallader, K.R., Volatile compounds in flavor concentrates produced from crayfish-processing byproducts with and without protease treatment, J. Agric. Food Chem., 44, 1996, 3262-3267.) NIST Spectra nist ri
      1562 (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: 50 C; End T: 230 C; CAS no: 30086023; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of volatile compounds among different grades of green tea and their relations to odor attributes, J. Agric. Food Chem., 43, 1995, 1621-1625.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 194.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 69.3±11.9 °C
Index of Refraction: 1.454
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
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ACD/LogP: 1.64
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.08
ACD/KOC (pH 5.5): 297.97
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.08
ACD/KOC (pH 7.4): 297.97
Polar Surface Area: 17 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm