Home Page Flashcards (2E)-2-Dodecenal C12H22O structure - Flashcards

(2E)-2-Dodecenal C12H22O structure – Flashcards

Flashcard maker : Karlie Mack

Contents

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

Molecular Formula	C₁₂H₂₂O
Average mass	182.303 Da
Density	0.8±0.1 g/cm³
Boiling Point	263.6±9.0 °C at 760 mmHg
Flash Point	121.0±4.3 °C
Molar Refractivity	57.9±0.3 cm³
Polarizability	22.9±0.5 10^-24cm³
Surface Tension	29.2±3.0 dyne/cm
Molar Volume	217.6±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  0.5 °C / 73.4 mmHg (63.087 °C / 760 mmHg)
  FooDB FDB003013, FDB003014
Miscellaneous
- Safety:
  
  Danger Biosynth W-107623
  
  GHS05 Biosynth W-107623
  
  H314 Biosynth W-107623
  
  P280; P305+P351+P338; P310 Biosynth W-107623

Gas Chromatography

Retention Index (Kovats):

1410 (estimated with error: 45) NIST Spectra mainlib_249469, mainlib_7588

1439 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 9.5 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 260 C; CAS no: 20407845; Active phase: DB-1; Carrier gas: H2; Data type: Kovats RI; Authors: Smallfield, B.M.; Perry, N.B.; Beauregard, D.A.; Foster, L.M.; Dodds, K.G., Effects of postharvest treatments on yield and composition of coriander herb oil, J. Agric. Food Chem., 42, 1994, 354-359.) NIST Spectra nist ri

1472 (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: 220 C; Start time: 2 min; CAS no: 20407845; Active phase: CP Sil 8 CB; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tayoub, G.; Schwob, I.; Bessiere, J.-M.; Masotti, V.; Rabier, J.; Ruzzier, M.; Viano, J., Composition of volatile oils of Styrax (Styrax officinalis L.) leaves at different phenological stages, Biochem. Syst. Ecol., 34, 2006, 705-709.) NIST Spectra nist ri

1860 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 260 C; CAS no: 20407845; Active phase: DB-Wax; Carrier gas: H2; Data type: Kovats RI; Authors: Smallfield, B.M.; Perry, N.B.; Beauregard, D.A.; Foster, L.M.; Dodds, K.G., Effects of postharvest treatments on yield and composition of coriander herb oil, J. Agric. Food Chem., 42, 1994, 354-359.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1444 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; CAS no: 20407845; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yang, R., Analysis of the volatile components in peel oil of Yuzu by gas chromatography/mass spectrometry, Chin. J. Anal. Chem., 29(3), 2001, 313-316., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 20407845; Active phase: OV-101; Data type: Normal alkane RI; Authors: Tamura, H.; Yang, R.-H.; Sugisawa, H., Aroma profiles of peel oils of acid citrus, ACS Sym. Ser., 525, 1993, 121-136.) NIST Spectra nist ri

1445 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 20407845; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yang, R., Analysis of the volatile components in peel oil of Yuzu by gas chromatography/mass spectrometry, Chin. J. Anal. Chem., 29(3), 2001, 313-316., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 20407845; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yang, R.; Sugisawa, H., Citrus Suachi Hort. ex Shirai. Volatile components in Sudachi (Citrus Sudachi Hort. ex Shirai) juice, Nippon Shokuhin Kogyo Gakkaishi, 37(12), 1990, 946-952., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 20407845; Active phase: OV-101; Data type: Normal alkane RI; Authors: Tamura, H.; Yang, R.-H.; Sugisawa, H., Aroma profiles of peel oils of acid citrus, ACS Sym. Ser., 525, 1993, 121-136.) NIST Spectra nist ri

1448.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.31 mm; Column length: 3 m; Column type: Capillary; CAS no: 20407845; Active phase: HP-1; Carrier gas: H2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Koutek, B.; Hoskovec, M.; Vrkocova, P.; Konecny, K.; Feltl, L.; Vrkoc, J., Gas chromatographic determination of vapour pressures of pheromone-like compounds. III. Aldehydes, J. Chromatogr. A, 719, 1996, 391-400.) NIST Spectra nist ri

1482 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 120 0C ^ 2 0C/min -> 240 0C ^ 10 0C/min -> 270 0C (2 min); CAS no: 20407845; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Dharmawan, J.; Kasapis, S.; Sriramula, P.; Lear, M.J.; Curran, P., Evaluation of aroma-active compounds in Pontianak orange peel oil (Citrus nobilis Lour. var. microcarpa Hassk.) by gas chromatography – olfactometry, aroma reconstitution, and omission test, J. Agric. Food Chem., 57(1), 2009, 239-244.) NIST Spectra nist ri

1468 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 50C (2min) => 6C/min => 180C =>10C/min => 230C (10min); CAS no: 20407845; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buettner, A.; Mestres, M.; Fischer, A.; Guasch, J.; Schieberle, P., Evaluation of the most odour-active compounds in the peel oil of clementines ( citrus reticulata blanco cv. clementine), Eur. Food Res. Technol., 216, 2003, 11-14., 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: 220 C; CAS no: 20407845; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morteza-Semnani, K.; Saeedi, M.; Akbarzadeh, M., Essential oil composition of Teucrium scordium L., Acta Pharm., 57, 2007, 499-504.) NIST Spectra nist ri

1460 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 20407845; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Headspace analyses of fresh leaves and stems of Angelica gigas Nakai, a Korean medicinal herb, Flavour Fragr. J., 21, 2006, 604-608.) NIST Spectra nist ri

1466 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60 0C (2 min) ^ 5 0C/min -> 160 0C ^ 10 0C/min -> 250 0C (5 min); CAS no: 20407845; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mockute, D.; Bernotiene, G.; Judzentiene, A., Germacrene D chemotype of essential oils of Leonurus cardiaca L. growing wild in Vilnus district (Lithuania), J. Essent. Oil Res., 18, 2006, 566-568.) NIST Spectra nist ri

1478.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (2 min) ^ 10 0C/min -> 200 0C ^ 25 0C/min -> 250 0C (2 min); CAS no: 20407845; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, X.; Sokorai, K.J.B., Changes in volatile compounds of .gamma.-irradiated fresh cilantro leaves during cold storage, J. Agric. Food Chem., 50, 2002, 7622-7626.) NIST Spectra nist ri

1470.6 (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: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 20407845; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Potter, T.L., Essential oil composition of cilantro, J. Agric. Food Chem., 44, 1996, 1824-1826.) NIST Spectra nist ri

1871 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 20407845; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Headspace analyses of fresh leaves and stems of Angelica gigas Nakai, a Korean medicinal herb, Flavour Fragr. J., 21, 2006, 604-608.) NIST Spectra nist ri

1849 (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: 20407845; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kosar, M.; Ozek, T.; Goger, F.; Kurkcuoglu, M.; Husnu Can Baser, K., Comparison of Microwave-Assisted Hydrodistillation and Hydrodistillation Methods for the Analysis of Volatile Secondary Metabolites, Pharm. Biol., 43(6), 2005, 491-495.) NIST Spectra nist ri

1889 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 20 min; Start time: 2 min; CAS no: 20407845; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Rochat, S.; Chaintreau, A., Carbonyl Odorants Contributing to the In-Oven Roast Beef Top Note, J. Agric. Food Chem., 53, 2005, 9578-9585.) NIST Spectra nist ri

1901 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 20 min; Start time: 2 min; CAS no: 20407845; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Rochat, S.; Chaintreau, A., Carbonyl Odorants Contributing to the In-Oven Roast Beef Top Note, J. Agric. Food Chem., 53, 2005, 9578-9585.) NIST Spectra nist ri

1865 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 20407845; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Volatile constituents of satsuma mandarins growing in Korea, Flavour Fragr. J., 19, 2004, 406-412.) NIST Spectra nist ri

1867 (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: 70 C; End T: 230 C; CAS no: 20407845; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tu, N.T.M.; Thanh, L.X.; Une, A.; Ukeda, H.; Sawamura, M., Volatile constituents of Vietnamese pummelo, orange, tangerine and lime peel oils, Flavour Fragr. J., 17, 2002, 169-174., 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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 20407845; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Aroma evaluation of an aquatic herb, changpo (Acorus calamus Var. angustatus Bess), by AEDA and SPME, J. Agric. Food Chem., 52, 2004, 8099-8104.) NIST Spectra nist ri

1838 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C =>10C/min => 230C (10min; CAS no: 20407845; Active phase: FFAP; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buettner, A.; Mestres, M.; Fischer, A.; Guasch, J.; Schieberle, P., Evaluation of the most odour-active compounds in the peel oil of clementines ( citrus reticulata blanco cv. clementine), Eur. Food Res. Technol., 216, 2003, 11-14.) NIST Spectra nist ri

1887 (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: 60 C; End T: 220 C; Start time: 4 min; CAS no: 20407845; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Chung, T.Y.; Eiserich, J.P.; Shibamoto, T., Volatile compounds identified in headspace samples of peanut oil heated under temperatures ranging from 50 to 200 C, J. Agric. Food Chem., 41(9), 1993, 1467-1470.) NIST Spectra nist ri

Retention Index (Linear):

1442 (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: 4 K/min; Start T: 35 C; End T: 225 C; End time: 20 min; Start time: 5 min; CAS no: 20407845; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chisholm, M.G.; Jell, J.A.; Cass, D.M., Jr., Characterization of the major odorants found in the peel oil of Citrus reticulata Blanco cv. Clementine using gas chromatography-olfactometry, Flavour Fragr. J., 18, 2003, 275-281.) NIST Spectra nist ri

1448 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(10min)=>2C/min=>280C; Heat rate: 2 K/min; Start T: 35 C; End T: 280 C; End time: 10 min; Start time: 10 min; CAS no: 20407845; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Specht, K.; Baltes, W., Identification of volatile flavor compounds with high aroma values from shallow-fried beef, J. Agric. Food Chem., 42, 1994, 2246-2253.) NIST Spectra nist ri

1444 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 20407845; Active phase: OV-101; Carrier gas: N2; Data type: Linear RI; Authors: Yang, R.; Sugisawa, H.; Nakatani, H.; Tamura, H.; Takagi, N., Comparison of odor quality in peel oils of acid citrus, Nippon Shokuhin Kogyo Gakkaishi, 39(1), 1992, 16-24.) NIST Spectra nist ri

1471 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; Start time: 2 min; CAS no: 20407845; Active phase: SE-54; Carrier gas: He; Data type: Linear RI; Authors: Schlutt B.; Moran N.; Schieberle P.; Hofmann T., Sensory-directed identification of creaminess-enhancing volatiles and semivolatiles in full-fat cream, J. Agric. Food Chem., 55, 2007, 9634-9645.) NIST Spectra nist ri

1464 (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: 250 C; CAS no: 20407845; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dugo, P.; Mondello, L.; Favoino, O.; Cicero, L.; Rodriguez Zenteno, N.A.; Dugo, G., Characterization of cold-pressed Mexican dancy tangerine oils, Flavour Fragr. J., 20, 2005, 60-66.) NIST Spectra nist ri

1479 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(0.2min)=>3C/min => 186C =>10K/min => 240C(5min); CAS no: 20407845; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Eyres, G.; Dufour, J.-P.; Hallifax, G.; Sotheeswaran, S.; Marriott, P.J., Identification of character-impact odorants in coriander and wild coriander leaves using gas chromatography-olfactometry (GCO) and comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (GC*GC-TOFMS), J. Sep. Sci., 28, 2005, 1061-1074.) NIST Spectra nist ri

1483 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(0.2min)=>3C/min => 186C =>10K/min => 240C(5min); CAS no: 20407845; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Eyres, G.; Dufour, J.-P.; Hallifax, G.; Sotheeswaran, S.; Marriott, P.J., Identification of character-impact odorants in coriander and wild coriander leaves using gas chromatography-olfactometry (GCO) and comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (GC*GC-TOFMS), J. Sep. Sci., 28, 2005, 1061-1074.) NIST Spectra nist ri

1462 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 20407845; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S., Character impact odorants of Citrus Hallabong [(C. unshiu Marcov * C. sinensis Osbeck) * C. reticulata Blanco] cold-pressed peel oil, J. Agric. Food Chem., 51, 2003, 2687-2692., 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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 20407845; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S.; Kim. M.-S.L.; Sawamura, M., Constituents of the essential oil of cnidium officinale Makino, a Korean medicinal plant, Flavour Fragr. J., 17, 2002, 49-53.) NIST Spectra nist ri

1480 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; End time: 10 min; Start time: 3 min; CAS no: 20407845; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Oruna-Concha, M.J.; Duckham, S.C.; Ames, J.M., Comparison of volatile compounds isolated from the skin and flesh of four potato cultivars after baking, J. Agric. Food Chem., 49, 2001, 2414-2421.) NIST Spectra nist ri

1466 (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: 100 C; End T: 275 C; End time: 3 min; Start time: 1 min; CAS no: 20407845; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Marques, F.A.; McElfresh, J.S.; Millar, J.G., Kovats retention indexes of monounsaturated C12, C14, and C16 alcohols, acetates and aldehydes commonly found in lepidopteran pheromone blends, J. Braz. Chem. Soc., 11(6), 2000, 592-599.) NIST Spectra nist ri

1452 (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: 70 C; End T: 230 C; CAS no: 20407845; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, H.S.; Sawamura, M.; Ito, T.; Kawashimo, K.; Ukeda, H., Quantitative determination of characteric flavour of Citrus junos (yuzu) peel oil, Flavour Fragr. J., 15, 2000, 245-250.) NIST Spectra nist ri

1458 (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: 40 C; End T: 240 C; Start time: 2 min; CAS no: 20407845; Active phase: Mega 5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; Trozzi, A.; Cotroneo, A.; Lorenzo, D.; Dellacassa, E., Uruguayan essential oil. 12. Composition of Nova and Satsuma mandarin oils, J. Agric. Food Chem., 48, 2000, 2903-2909.) NIST Spectra nist ri

1835 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; Start time: 2 min; CAS no: 20407845; Active phase: FFAP; Carrier gas: He; Data type: Linear RI; Authors: Schlutt B.; Moran N.; Schieberle P.; Hofmann T., Sensory-directed identification of creaminess-enhancing volatiles and semivolatiles in full-fat cream, J. Agric. Food Chem., 55, 2007, 9634-9645.) NIST Spectra nist ri

1866 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; End time: 20 min; Start time: 5 min; CAS no: 20407845; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chisholm, M.G.; Jell, J.A.; Cass, D.M., Jr., Characterization of the major odorants found in the peel oil of Citrus reticulata Blanco cv. Clementine using gas chromatography-olfactometry, Flavour Fragr. J., 18, 2003, 275-281.) NIST Spectra nist ri

1872 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 20407845; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S., Character impact odorants of Citrus Hallabong [(C. unshiu Marcov * C. sinensis Osbeck) * C. reticulata Blanco] cold-pressed peel oil, J. Agric. Food Chem., 51, 2003, 2687-2692.) NIST Spectra nist ri

1851 (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: 70 C; End T: 230 C; End time: 20 min; CAS no: 20407845; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S.; Kim. M.-S.L.; Sawamura, M., Constituents of the essential oil of cnidium officinale Makino, a Korean medicinal plant, Flavour Fragr. J., 17, 2002, 49-53.) NIST Spectra nist ri

1844 (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: 100 C; End T: 240 C; Start time: 1 min; CAS no: 20407845; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Marques, F.A.; McElfresh, J.S.; Millar, J.G., Kovats retention indexes of monounsaturated C12, C14, and C16 alcohols, acetates and aldehydes commonly found in lepidopteran pheromone blends, J. Braz. Chem. Soc., 11(6), 2000, 592-599.) 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:	263.6±9.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	50.1±3.0 kJ/mol
Flash Point:	121.0±4.3 °C
Index of Refraction:	1.445
Molar Refractivity:	57.9±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	0

ACD/LogP:	4.76
ACD/LogD (pH 5.5):	4.77
ACD/BCF (pH 5.5):	2483.08
ACD/KOC (pH 5.5):	9369.79
ACD/LogD (pH 7.4):	4.77
ACD/BCF (pH 7.4):	2483.08
ACD/KOC (pH 7.4):	9369.79
Polar Surface Area:	17 Å²
Polarizability:	22.9±0.5 10^-24cm³
Surface Tension:	29.2±3.0 dyne/cm
Molar Volume:	217.6±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) = 4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 257.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): 12.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0178 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.259
 log Kow used: 4.53 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 18.607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.41E-004 atm-m3/mole
 Group Method: 3.62E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.882E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.53 (KowWin est)
 Log Kaw used: -1.655 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.185
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0538
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1170 (weeks )
 Biowin4 (Primary Survey Model) : 4.0504 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9893
 Biowin6 (MITI Non-Linear Model): 0.9712
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6222
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.36 Pa (0.0177 mm Hg)
 Log Koa (Koawin est ): 6.185
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.27E-006 
 Octanol/air (Koa) model: 3.76E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.59E-005 
 Mackay model : 0.000102 
 Octanol/air (Koa) model: 3.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 46.9972 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 49.5812 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.731 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 2.589 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 7.38E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 682.4
 Log Koc: 2.834 

 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 = 1.788 (BCF = 61.4)
 log Kow used: 4.53 (estimated)

 Volatilization from Water:
 Henry LC: 0.000362 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.562 hours
 Half-Life from Model Lake : 152.1 hours (6.336 days)

 Removal In Wastewater Treatment:
 Total removal: 61.33 percent
 Total biodegradation: 0.50 percent
 Total sludge adsorption: 54.97 percent
 Total to Air: 5.85 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.703 5.37 1000 
 Water 16.5 360 1000 
 Soil 76.1 720 1000 
 Sediment 6.73 3.24e+003 0 
 Persistence Time: 453 hr

Click to predict properties on the Chemicalize site

(2E)-2-Dodecenal C12H22O structure – Flashcards

Experimental Boiling Point:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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