ChemSpider 2D Image | heptadecene | C17H34

heptadecene

  • Molecular FormulaC17H34
  • Average mass238.452 Da
  • Monoisotopic mass238.266052 Da
  • ChemSpider ID21723

More details:






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

1-Heptadecen [German] [ACD/IUPAC Name]
1-Heptadecene [ACD/Index Name] [ACD/IUPAC Name]
1-Heptadécène [French] [ACD/IUPAC Name]
229-825-6 [EINECS]
247-567-2 [EINECS]
265-207-2 [EINECS]
64743-02-8 [RN]
6765-39-5 [RN]
heptadec-1-ene
heptadecene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1758486 [DBID]
P33057D09T [DBID]
51665_FLUKA [DBID]
AI3-36483 [DBID]
H1108_ALDRICH [DBID]
NSC 77132 [DBID]
NSC77132 [DBID]
UNII:P33057D09T [DBID]
UNII-P33057D09T [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1701 (estimated with error: 39) NIST Spectra mainlib_11434, replib_233150
      1689 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Start T: 140 C; CAS no: 6765395; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Beens, J.; Tijssen, R.; Blomberg, J., Prediction of comprehensive two-dimensional gas chromatographic separations. A theoretical and practical exercise, J. Chromatogr. A, 822, 1998, 233-251.) NIST Spectra nist ri
      1690 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 240 C; CAS no: 6765395; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 6765395; Active phase: OV-101; Data type: Kovats RI; Authors: Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 32, 1984, 987-992.) NIST Spectra nist ri
      1698 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 240 C; CAS no: 6765395; Active phase: CP Sil 5 CB; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri
      1692 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 6765395; Active phase: OV-101; Data type: Kovats RI; Authors: Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 32, 1984, 987-992.) NIST Spectra nist ri
      1703 (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: 6765395; 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
      1686.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 250 m; Column type: Capillary; Start T: 160 C; CAS no: 6765395; Active phase: Apolane; Carrier gas: N2 or H2; Data type: Kovats RI; Authors: Sojak, L.; Krupcik, J.; Janak, J., Gas chromatography of all C15-C18 linear alkenes on capillary columns with very high resolution power, J. Chromatogr., 195, 1980, 43-64.) NIST Spectra nist ri
      1687.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 250 m; Column type: Capillary; Start T: 154 C; CAS no: 6765395; Active phase: Apiezon L; Carrier gas: N2 or H2; Data type: Kovats RI; Authors: Sojak, L.; Krupcik, J.; Janak, J., Gas chromatography of all C15-C18 linear alkenes on capillary columns with very high resolution power, J. Chromatogr., 195, 1980, 43-64.) NIST Spectra nist ri
      1755 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 240 C; CAS no: 6765395; Active phase: DB-Wax; Phase thickness: 0.22 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri
      1762 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 240 C; CAS no: 6765395; Active phase: CP-Wax; Phase thickness: 0.22 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri
      1726 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 110 C; CAS no: 6765395; Active phase: PEG-20M; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      1724.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 300 m; Column type: Capillary; Start T: 110 C; CAS no: 6765395; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Sojak, L.; Krupcik, J.; Janak, J., Gas chromatography of all C15-C18 linear alkenes on capillary columns with very high resolution power, J. Chromatogr., 195, 1980, 43-64.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1679 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 200 C; End time: 15 min; Start time: 2 min; CAS no: 6765395; Active phase: HP-101; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Mastelic, J.; Jerkovic, I.; Mesic, M., Volatile constituents from flowers, leaves, bark and wood of Prunus mahaleb L., Flavour Fragr. J., 21, 2006, 306-313.) NIST Spectra nist ri
      1691 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 40 C; End T: 300 C; CAS no: 6765395; Active phase: Petrocol DH; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Sojak, L.; Kubinec, R.; Jurdakova, H.; Hajekova, E.; Bajus, M., GC-MS of polyethylene and polypropylene thermal cracking produxts, Petroleum & Coal, 48(1), 2006, 1-14.) NIST Spectra nist ri
      1683 (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: 50 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 6765395; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Wong, K.C.; Lee, B.C.; Lam, N.F.; Ibrahim, P., Essential oils of the rhizomes of Alpinia conchigera Griff. and Alpinia latilabris Ridl., Flavour Fragr. J., 20, 2005, 431-433.) NIST Spectra nist ri
      1689 (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: 60 C; End T: 260 C; End time: 14 min; Start time: 2 min; CAS no: 6765395; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yayli, N.; Gulec, C.; Ucuncu, O.; Yasar, A.; Ulker, S.; Coskuncelebi, K.; Terzioglu, S., Composition and Antimicrobial Activities of Volatile Components of Minuartia meyeri, Turk. J. Chem., 30, 2006, 71-76., 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: 6765395; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Tamura, H.; Nakamoto, H.; Yang, R.-H.; Sugisawa, H., Characteristic aroma compounds in green algae (Ulva pertusa) volatiles, Nippon Shokuhin Kagaku Kogaku Kaishi, 42(11), 1995, 887-891.) NIST Spectra nist ri
      1693 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 25 C; CAS no: 6765395; Active phase: Apiezon L; Substrate: Chromosorb G-AW-DMCS; Data type: Normal alkane RI; Authors: Dahlmann, G.; Koser, H.J.K.; Oelert, H.H., Multiple korrelation von retentionsindizes, Chromatographia, 12(10), 1979, 665-671., 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: 6765395; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Tamura, H.; Nakamoto, H.; Yang, R.-H.; Sugisawa, H., Characteristic aroma compounds in green algae (Ulva pertusa) volatiles, Nippon Shokuhin Kagaku Kogaku Kaishi, 42(11), 1995, 887-891.) NIST Spectra nist ri
      1690 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 300 C; CAS no: 6765395; Active phase: CP Sil 8 CB; Carrier gas: H2; Phase thickness: 0.13 um; Data type: Normal alkane RI; Authors: Yruela, I.; Barbe, A.; Grimalt, J.O., Determination of Double Bond Position and Geometry in Linear and High Branched Hydrocarbons and Fatty Acids from Gas Chromatography-Mass Spectrometry of Epoxides and Diols Generated by Stereospecific Resin Hydration, J. Chromatogr. Sci., 28, 1990, 421-427., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 6765395; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Data type: Normal alkane RI; Authors: Bravo, A.; Hotchkiss, J.H., Identification of volatile compounds resulting from the thermal oxidation of polyethylene, J. Appl. Polym. Sci., 47, 1993, 1741-1748., 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: 50 C; End T: 230 C; End time: 10 min; CAS no: 6765395; Active phase: DB-1; Data type: Normal alkane RI; Authors: Binder, R.G.; Benson, M.E.; Flath, R.A., Volatile Components of Safflower, J. Agric. Food Chem., 38(5), 1990, 1245-1248., 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: 50 C; End T: 230 C; End time: 10 min; CAS no: 6765395; Active phase: DB-1; Data type: Normal alkane RI; Authors: Binder, R.G.; French, R.C., Volatile components of Canada thistle, J. Agric. Food Chem., 42(12), 1994, 2942-2945., 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: 50 C; End T: 230 C; End time: 10 min; CAS no: 6765395; Active phase: DB-1; Data type: Normal alkane RI; Authors: Binder, R.G.; Turner, C.E.; Flath, R.A., Comparison of yellow starthistle volatiles from different plant parts, J. Agric. Food Chem., 38(3), 1990, 764-767.) NIST Spectra nist ri
      1694 (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: 70 C; End T: 290 C; End time: 10 min; CAS no: 6765395; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Radulovic, N.S.; Blagojevic, P.D.; Palic, R.M.; Zlatkovic, B.K.; Stevanovic, B.M., Volatiles from vegetative organs of the paleoendemic resurrection plants Ramonda serbica Panc. and Ramonda nathaliae Panc. at Petrov, J. Serb. Chem. Soc., 74(1), 2009, 35-44.) NIST Spectra nist ri
      1687 (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) =>8C/min =>160C =>15C/min =>300C; CAS no: 6765395; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mu, R.; Wang, X.; Liu, S.; Yuan, X.; Wang, S.; Fan, Z., Rapid Determination of Volatile Compounds in Toona sinensis (A. Juss.) Roem. by MAE-HS-SPME Followed by GC-MS, Chromatographia, , 2007, 463-467.) NIST Spectra nist ri
      1692 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; End T: 280 C; CAS no: 6765395; Active phase: SE-54; Data type: Normal alkane RI; Authors: Scribe, P.; Ngoumbi-Nzouzi, J.-S.; Fuche, C.; Pepe, C.; Saliot, A., Biogeochemistry of organic matter in Lake Geneva: I. Particulate hydrocarbons as biogenic and anthropogenic molecular markers, Hydrobiologia, 207, 1990, 319-331., 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: 4 K/min; Start T: 40 C; End T: 300 C; End time: 5 min; CAS no: 6765395; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Utsunomia, H.; Kawata, J.; Chanoki, W.; Shirakawa, N.; Miyazawa, M., Components of Essential Oil from Woods of Prunus mume Sieb. at Zucc., J. Oleo Sci., 54(11), 2005, 609-612., 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: 60 C; End T: 260 C; End time: 14 min; Start time: 2 min; CAS no: 6765395; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yayli, N.; Gulec, C.; Ucuncu, O.; Yasar, A.; Ulker, S.; Coskuncelebi, K.; Terzioglu, S., Composition and Antimicrobial Activities of Volatile Components of Minuartia meyeri, Turk. J. Chem., 30, 2006, 71-76.) NIST Spectra nist ri
      1693.9 (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: 6765395; 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
      1691.4 (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: 6765395; 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
      1700 (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: 40 C; End T: 250 C; End time: 30 min; Start time: 3 min; CAS no: 6765395; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: King, M.-F.; Matthews, M.A.; Rule, D.C.; Field, R.A., Effect of beef packaging method on volatile compounds developed by oven roasting or microwave cooking, J. Agric. Food Chem., 43, 1995, 773-778.) NIST Spectra nist ri
      1696 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; End T: 280 C; CAS no: 6765395; Active phase: SE-54; Data type: Normal alkane RI; Authors: Scribe, P.; Ngoumbi-Nzouzi, J.-S.; Fuche, C.; Pepe, C.; Saliot, A., Biogeochemistry of organic matter in Lake Geneva: I. Particulate hydrocarbons as biogenic and anthropogenic molecular markers, Hydrobiologia, 207, 1990, 319-331.) NIST Spectra nist ri
      1695 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 50 ft; Column type: Capillary; Description: 50 0C ^ 5 0C/min -> 200 0C ^ 2 0C/min -> 340 0C; CAS no: 6765395; Active phase: Dexsil 300; Data type: Normal alkane RI; Authors: Lockey, K.H., Cuticular hydrocarbons of adult Cylindrinotus laevioctostriatus (Goeze) and Phylan gibbus (Fabricius) (Coleoptera: Tenebrionidae), Insect. Biochem., 11(5), 1981, 549-561.) NIST Spectra nist ri
      1751 (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: 6765395; Active phase: HP-Innowax FSC; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tunalier, Z.; Candan, N.T.; Demirci, B.; Baser, K.H., The essential oil composition of Acroptilon repens (L.) DC. of Turkish origin, Flavour Fragr. J., 21, 2006, 462-464.) NIST Spectra nist ri
      1746 (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: 230 C; End time: 10 min; Start time: 10 min; CAS no: 6765395; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suhardi, S.; Suzuki, M.; Yoshida, K.; Muto, T.; Fujita, A.; Watanbe, N., Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation, J. Agric. Food Chem., 50, 2002, 7627-7633., 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: 50 C; End T: 230 C; End time: 10 min; CAS no: 6765395; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Binder, R.G.; Turner, C.E.; Flath, R.A., Comparison of yellow starthistle volatiles from different plant parts, J. Agric. Food Chem., 38(3), 1990, 764-767.) NIST Spectra nist ri
      1719 (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(20min); CAS no: 6765395; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kamariah, A.S.; Lim, L.B.L.; Baser, K.H.C.; Ozek, T.; Demirci, B., Composition of the essential oil of Plumeria obtusa L., Flavour Fragr. J., 14, 1999, 237-240.) NIST Spectra nist ri
      1745 (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: 50 C; End T: 230 C; End time: 10 min; CAS no: 6765395; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Binder, R.G.; French, R.C., Volatile components of Canada thistle, J. Agric. Food Chem., 42(12), 1994, 2942-2945.) NIST Spectra nist ri
      1750 (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: 6765395; 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):

      1687 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 225 C; CAS no: 6765395; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Beens, J.; Tijssen, R.; Blomberg, J., Prediction of comprehensive two-dimensional gas chromatographic separations. A theoretical and practical exercise, J. Chromatogr. A, 822, 1998, 233-251.) NIST Spectra nist ri
      1680 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 20C(0.5min) =>60C=>4C/min=>250C; CAS no: 6765395; Active phase: HP-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Sing, A.S.C.; Smadja, J.; Brevard, H.; Maignial, L.; Chaintreau, A.; Marion, J.-P., Volatile constituents of faham (Jumellea fragrans (Thou.) Schltr.), J. Agric. Food Chem., 40, 1992, 642-646.) NIST Spectra nist ri
      1673 (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: 220 C; Start time: 10 min; CAS no: 6765395; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flamini, G.; Tebano, M.; Cioni, P.L., Volatiles emission patterns of different plant organs and pollen of Citrus limon, Anal. Chim. Acta., 589, 2007, 120-124.) NIST Spectra nist ri
      1692 (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: 6765395; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Skaltsa, H.D.; Mavrommati, A.; Constantinidis, T., A chemotaxonomic investigation of volatile constituents in Stachys subsect. Swainsonianeae (Labiatae), Phytochemistry, 57, 2001, 235-244., 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: 60 C; End T: 220 C; Start time: 10 min; CAS no: 6765395; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flamini, G.; Tebano, M.; Cioni, P.L.; Bagci, Y.; Dural, H.; Ertugrul, K.; Uysal, T.; Savran, A., A multivariate statistical approach to Centaurea classification using essential oil composition data of some species from Turkey, Pl. Syst. Evol., 261, 2006, 217-228.) NIST Spectra nist ri
      1682 (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: 60 C; End T: 220 C; Start time: 10 min; CAS no: 6765395; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flamini, G.; Luigi Cioni, P.; Morelli, I., Short communication. Use of solid-phase micro-extraction as a sampling technique in the determination of volatiles emitted by flowers, isolated flower parts and pollen, J. Chromatogr. A, 998, 2003, 229-233.) NIST Spectra nist ri
      1696 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C=>5K/min=120C=>10C/min=>270C; CAS no: 6765395; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Zaikin, V.G.; Borisov, R.S., Chromatographic-mass spectrometric analysis of Fishcer-Tropsch synthesis products, J. Anal. Chem. USSR (Engl. Transl.), 57(6), 2002, 544-551, In original 653-660.) NIST Spectra nist ri
      1751 (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: 260 C; End time: 5 min; CAS no: 6765395; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Selli, S.; Rannou, C.; Prost, C.; Robin, J.; Serot, T., Characterization of Aroma-Active Compounds in Rainbow Trout (Oncorhynchus mykiss) Eliciting an Off-Odor, J. Agric. Food Chem., 54, 2006, 9496-9502.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 300.0±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.8±0.8 kJ/mol
Flash Point: 140.8±9.5 °C
Index of Refraction: 1.442
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 9.28
ACD/LogD (pH 5.5): 8.64
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1197344.00
ACD/LogD (pH 7.4): 8.64
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1197344.00
Polar Surface Area: 0 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 304.2±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) =  8.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00358  (Modified Grain method)
    MP  (exp database):  11.5 deg C
    BP  (exp database):  300 deg C
    VP  (exp database):  4.54E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0003941
       log Kow used: 8.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E+000  atm-m3/mole
   Group Method:   2.39E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.850E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.55  (KowWin est)
  Log Kaw used:  2.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7425
   Biowin2 (Non-Linear Model)     :   0.8125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9705  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7728  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7135
   Biowin6 (MITI Non-Linear Model):   0.8531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5821
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3026
     BioHC Half-Life (days)     :  20.0716

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0605 Pa (0.000454 mm Hg)
  Log Koa (Koawin est  ): 6.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96E-005 
       Octanol/air (Koa) model:  2.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00179 
       Mackay model           :  0.00395 
       Octanol/air (Koa) model:  2.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7215 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.807 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.252E+005
      Log Koc:  5.097 

 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 = 1.181 (BCF = 15.19)
       log Kow used: 8.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.09 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.576  hours
    Half-Life from Model Lake :      146.7  hours   (6.111 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.81  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    83.33  percent
    Total to Air:               11.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.167           4.51         1000       
   Water     3.76            360          1000       
   Soil      27.8            720          1000       
   Sediment  68.3            3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

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