ChemSpider 2D Image | 3887 | C8H16O

3887

  • Molecular FormulaC8H16O
  • Average mass128.212 Da
  • Monoisotopic mass128.120117 Da
  • ChemSpider ID4477134
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-2-Octen-1-ol [ACD/IUPAC Name]
(2E)-2-Octen-1-ol [German] [ACD/IUPAC Name]
(2E)-2-Octén-1-ol [French] [ACD/IUPAC Name]
(2E)-Oct-2-en-1-ol
(E)-2-Octen-1-ol
18409-17-1 [RN]
242-288-2 [EINECS]
2-Octen-1-ol, (2E)- [ACD/Index Name]
2-Octen-1-ol, (E)-
3887
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

547115_ALDRICH [DBID]
AI3-34385 [DBID]
AI3-36043 [DBID]
W388718_ALDRICH [DBID]
ZINC02017330 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15960
  • Gas Chromatography
    • Retention Index (Kovats):

      1067 (estimated with error: 41) NIST Spectra mainlib_2690, mainlib_196866, replib_53341, replib_2691
      1590 (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: 18409171; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Buttery, R.G.; Kamm, J.A.; Ling, L.C., Volatile components of alfalfa flowers and pods, J. Agric. Food Chem., 30, 1982, 739-742., 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: 18409171; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Buttery, R.G.; Ling, L.C.; Wellso, S.G., Oat leaf volatiles: possible insect attractants, J. Agric. Food Chem., 30, 1982, 791-792.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1055 (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: 70 C; End T: 220 C; Start time: 5 min; CAS no: 18409171; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pateira, L.; Nogueira, T.; Antunes, A.; Venancio, F.; Tavares, R.; Capelo, J., Two chemotypes of Crithmum maritimum L. from Portugal, Flavour Fragr. J., 14, 1999, 333-343.) NIST Spectra nist ri
      1052 (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: 3 K/min; Start T: 40 C; End T: 200 C; End time: 30 min; Start time: 3 min; CAS no: 18409171; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Wong, K.C.; Lai, F.Y., Volatile constituents from the fruits of four Syzygium species grown in Malaysia, Flavour Fragr. J., 11, 1996, 61-66.) NIST Spectra nist ri
      1067 (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: 6.5 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 1.5 min; CAS no: 18409171; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Thakeow, P.; Angeli, S.; Weissbecker, B.; Schutz, S., Antennal and behavioral responses of Cis boleti to fungal odor of Trametes gibbosa, Chem. Senses, 33(4), 2008, 379-387.) NIST Spectra nist ri
      1069 (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 =>190C =>30C/min => 250C(1min); CAS no: 18409171; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Beaulieu J.C.; Lea J.M., Characterization and semiquantitative analysis of volatiles in seedless watermelon varieties using solid-phase microextraction, J. Agric. Food Chem., 54, 2006, 7789-7793., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 50C =>3C/min =>200C(10min) =>10C/min => 290C(10min); CAS no: 18409171; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P., Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction, Phytochemistry, 68, 2007, 2584-2598.) NIST Spectra nist ri
      1064 (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: 35 C; End T: 280 C; End time: 4 min; Start time: 2 min; CAS no: 18409171; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dhanda, J.S.; Pegg, R.B.; Shand, P.J., Saskatchewan specialty livestock value-added program - Saskatchewan agri-food innovation fund (AFIF) Project #98000016, 2003.) NIST Spectra nist ri
      1603 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6.5 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 1.5 min; CAS no: 18409171; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Thakeow, P.; Angeli, S.; Weissbecker, B.; Schutz, S., Antennal and behavioral responses of Cis boleti to fungal odor of Trametes gibbosa, Chem. Senses, 33(4), 2008, 379-387., 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: 200 C; Start time: 2 min; CAS no: 18409171; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Shibamoto, T., Volatile chemicals identified in extracts from newly hybrid citrus, dekopon (Shiranuhi mandarin Suppl. J.), J. Agric. Food Chem., 50, 2002, 5355-5359.) NIST Spectra nist ri
      1618 (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; Start time: 3 min; CAS no: 18409171; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weckerle, B.; Bastl-Borrmann, R.; Richling, E.; Hor, K.; Ruff, C.; Schreier, P., Cactus pear (Opuntia ficus indica) flavour constituents - chiral evaluation (MDGC-MS) and isotope ratio (HRGC-IRMS) analysis, Flavour Fragr. J., 16, 2001, 360-363.) NIST Spectra nist ri
      1626 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 50C(6min) => 1C/min => 130C => 10C/min => 240C (15min); CAS no: 18409171; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Piveteau, F.; le Guen, S.; Gandemer, G.; Baud, J.-P.; Demaimay, M., Aroma of fresh oysters Crassostrea gigas: composition and aroma notes, J. Agric. Food Chem., 48, 2000, 4851-4857.) NIST Spectra nist ri
      1615 (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: 200 C; Start time: 2 min; CAS no: 18409171; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 48, 2000, 3463-3469.) NIST Spectra nist ri
      1616 (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: 40 C; End T: 200 C; End time: 30 min; Start time: 3 min; CAS no: 18409171; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, K.C.; Lai, F.Y., Volatile constituents from the fruits of four Syzygium species grown in Malaysia, Flavour Fragr. J., 11, 1996, 61-66.) NIST Spectra nist ri
      1587 (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: 18409171; 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.) NIST Spectra nist ri
      1590 (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: 18409171; 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.) NIST Spectra nist ri
    • Retention Index (Linear):

      1069 (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: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 18409171; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Namgung, H.-J.; Choi, H.-K.; Kim, Y.-S., Volatiles and key odorants in the pileus and stipe of pine-mushroom (Tricholoma matsutake Sing.), Food Chem., 106, 2008, 71-76.) NIST Spectra nist ri
      1071 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C (2min) => 4C/min =>280C; CAS no: 18409171; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 55, 2000, 149-159., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 0 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 2 min; CAS no: 18409171; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Cooper, S.L.; Enser, M.; Mottram, D.S.; Sinclair, L.A.; Wilkinson, R.G.; Wood, J.D., Dietary manipulation of fatty acid composition in lamb meat and its effect on the volatile aroma compounds of grilled lamb, Meat Sci., 69, 2005, 233-242., 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: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 18409171; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho I.H.; Lee S.M.; Kim S.Y.; Choi H.K.; Kim K.O.; Kim Y.S., Differentiation of aroma characteristics of pine-mushrooms (Tricholoma matsutake Sing.) of different grades using gas chromatography-olfactometry and sensory analysis, J. Agric. Food Chem., 55, 2007, 2323-2328., 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: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 18409171; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Kim, S.Y.; Choi, H.-K.; Kim, Y.-S., Characterization of Aroma-Active Compounds in Raw and Cooked Pine-Mushrooms (Tricholoma matsutake Sing.), J. Agric. Food Chem., 54, 2006, 6332-6335.) NIST Spectra nist ri
      1059 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 18409171; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr., J. Agric. Food Chem., 53, 2005, 4524-4528., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 18409171; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Volatiles from submerged and surface-cultured beefsteak fungus, Fistulina hepatica, Flavour Fragr. J., 22, 2007, 53-60.) NIST Spectra nist ri
      1060 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 18409171; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Volatiles from submerged and surface-cultured beefsteak fungus, Fistulina hepatica, Flavour Fragr. J., 22, 2007, 53-60.) NIST Spectra nist ri
      1066 (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: 250 C; End time: 20 min; Start time: 2 min; CAS no: 18409171; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Rosado, A.; Vazquez, C., Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. & Perry], Flavour Fragr. J., 19, 2004, 32-35.) NIST Spectra nist ri
      1067 (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 (2min) => 40C/min =>50C (1min) =>6C/min => 250C (10min); CAS no: 18409171; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Triqui, R.; Reineccius, G.A., Changes in flavor profiles with ripening of anchovy (Engraulis encrasicholus), J. Agric. Food Chem., 43, 1995, 1883-1889.) NIST Spectra nist ri
      1620 (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: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 18409171; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Namgung, H.-J.; Choi, H.-K.; Kim, Y.-S., Volatiles and key odorants in the pileus and stipe of pine-mushroom (Tricholoma matsutake Sing.), Food Chem., 106, 2008, 71-76., 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: 200 C; End time: 10 min; Start time: 1 min; CAS no: 18409171; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Choi, H.-K.; Kim, Y.-S., Difference in the volatile composition of pine-mushrooms (Tricholoma matsutake Sing.) according to their grades, J. Agric. Food Chem., 54, 2006, 4820-4825.) NIST Spectra nist ri
      1622 (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: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 18409171; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Namgung, H.-J.; Choi, H.-K.; Kim, Y.-S., Volatiles and key odorants in the pileus and stipe of pine-mushroom (Tricholoma matsutake Sing.), Food Chem., 106, 2008, 71-76., 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: 200 C; End time: 10 min; Start time: 1 min; CAS no: 18409171; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho I.H.; Lee S.M.; Kim S.Y.; Choi H.K.; Kim K.O.; Kim Y.S., Differentiation of aroma characteristics of pine-mushrooms (Tricholoma matsutake Sing.) of different grades using gas chromatography-olfactometry and sensory analysis, J. Agric. Food Chem., 55, 2007, 2323-2328., 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: 200 C; End time: 10 min; Start time: 1 min; CAS no: 18409171; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Choi, H.-K.; Kim, Y.-S., Difference in the volatile composition of pine-mushrooms (Tricholoma matsutake Sing.) according to their grades, J. Agric. Food Chem., 54, 2006, 4820-4825., 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: 200 C; End time: 10 min; Start time: 1 min; CAS no: 18409171; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Kim, S.Y.; Choi, H.-K.; Kim, Y.-S., Characterization of Aroma-Active Compounds in Raw and Cooked Pine-Mushrooms (Tricholoma matsutake Sing.), J. Agric. Food Chem., 54, 2006, 6332-6335.) NIST Spectra nist ri
      1611 (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: 250 C; End time: 5 min; Start time: 2 min; CAS no: 18409171; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Volatiles from submerged and surface-cultured beefsteak fungus, Fistulina hepatica, Flavour Fragr. J., 22, 2007, 53-60.) NIST Spectra nist ri
      1613 (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: 250 C; End time: 5 min; Start time: 2 min; CAS no: 18409171; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Volatiles from submerged and surface-cultured beefsteak fungus, Fistulina hepatica, Flavour Fragr. J., 22, 2007, 53-60., 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: 200 C; Start time: 5 min; CAS no: 18409171; Active phase: CP-WAX 57CB; Data type: Linear RI; Authors: Salter L.J.; Mottram D.S.; Whitfield, Volatile compounds produces in Maillard reactions involving glycine, ribose and phospholid, J. Sci. Food Agric., 46, 1988, 227-242.) NIST Spectra nist ri
      1609 (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: 18409171; 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., 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: 18409171; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Chevance, F.F.V.; Farmer, L.J.; Desmond, E.M.; Novelli, E.; Troy, D.J.; Chizzolini, R., Effect of some fat replacers on the release of volatile aroma compounds from low-fat meat products, J. Agric. Food Chem., 48, 2000, 3476-3484.) NIST Spectra nist ri
      1612 (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: 40 C; End T: 200 C; End time: 60 min; Start time: 5 min; CAS no: 18409171; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cha, Y.J.; Kim, H.; Cadwallader, K.R., Aroma-active compounds in Kimchi during fermentation, J. Agric. Food Chem., 46(5), 1998, 1944-1953., 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: 250 C; End time: 5 min; Start time: 2 min; CAS no: 18409171; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr., J. Agric. Food Chem., 53, 2005, 4524-4528.) NIST Spectra nist ri
      1616 (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: 18409171; 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: 18409171; 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.) NIST Spectra nist ri
      1645.2 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C=>2.5C/min => 150C =>1.5C/min=>210C; CAS no: 18409171; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Yang, M.-S.; Chyau, C.-C.; Horng, D.-T.; Yang, J.-S., Effects of Irradiation and Drying on Volatile Components of Fresh Shiitake edodes (Lentinus Sing), J. Sci. Food Agric., 76, 1998, 72-76.) NIST Spectra nist ri
      1605 (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: 18409171; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) 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: 195.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.3±6.0 kJ/mol
Flash Point: 78.1±5.5 °C
Index of Refraction: 1.449
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.35
ACD/KOC (pH 5.5): 464.58
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.35
ACD/KOC (pH 7.4): 464.58
Polar Surface Area: 20 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 151.7±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.049  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1855
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1670.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-005  atm-m3/mole
   Group Method:   2.34E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.457E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -2.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9537
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3741  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0613  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7517
   Biowin6 (MITI Non-Linear Model):   0.8862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5545
 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):  5.89 Pa (0.0442 mm Hg)
  Log Koa (Koawin est  ): 5.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-007 
       Octanol/air (Koa) model:  8.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.84E-005 
       Mackay model           :  4.07E-005 
       Octanol/air (Koa) model:  6.84E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1000 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  72.7000 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.972 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.765 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.27
      Log Koc:  1.451 

 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 = 1.295 (BCF = 19.71)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.44  hours   (1.06 days)
    Half-Life from Model Lake :      372.5  hours   (15.52 days)

 Removal In Wastewater Treatment:
    Total removal:               4.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  percent
    Total to Air:                1.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.264           1.38         1000       
   Water     28.4            208          1000       
   Soil      71.2            416          1000       
   Sediment  0.19            1.87e+003    0          
     Persistence Time: 265 hr




                    

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