ChemSpider 2D Image | a-Ocimene | C10H16

a-Ocimene

  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID4478389
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3,7-Dimethyl-1,3,7-octatrien [German] [ACD/IUPAC Name]
(3E)-3,7-Dimethyl-1,3,7-octatriene [ACD/IUPAC Name]
(3E)-3,7-Diméthyl-1,3,7-octatriène [French] [ACD/IUPAC Name]
(3E)-3,7-Dimethylocta-1,3,7-triene
1,3,7-Octatriene, 3,7-dimethyl- [ACD/Index Name]
1,3,7-Octatriene, 3,7-dimethyl-, (3E)- [ACD/Index Name]
207-957-5 [EINECS]
29714-87-2 [RN]
3,7-Dimethyl-1,3,7-octatriene [ACD/IUPAC Name]
502-99-8 [RN]
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      958 (estimated with error: 39) NIST Spectra mainlib_150505, replib_32479
      1038 (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; End time: 60 min; CAS no: 502998; Active phase: OV-101; Carrier gas: N2; Phase thickness: 0.2 um; Data type: Kovats RI; Authors: Padrayuttawat, A.; Tamura, H.; Yamao, M., A split injection system for the analysis of purge and trap headspace of the volatile components in Citrus sudachi, J. Hi. Res. Chromatogr., 19, 1996, 365-369.) NIST Spectra nist ri
      1050 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 502998; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Rao, Y.R.; Rout, P.K.; Jena, K.S.; Sahu, S.B., Composition of essential oil of citronella (Cymbopogon winterianus jowitt) grown in coastal Orissa, Fafai J., 2(4), 2000, 29-31., 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: 3 K/min; Start T: 40 C; End T: 250 C; End time: 20 min; Start time: 1 min; CAS no: 502998; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Jalali-Heravi, M.; Zekavat, B.; Sereshti, H., Characterization of essential oil components of Iranian geranium oil using gas chromatography-mass spectrometry combined with chemometric resolution techniques, J. Chromatogr. A, 1114, 2006, 154-163., 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: 4.3 K/min; Start T: 60 C; End T: 285 C; CAS no: 502998; Active phase: PTE-5; Carrier gas: H2; Phase thickness: 0.39 um; Data type: Kovats RI; Authors: Gudzic, B.; Dordevic, S.; Palic, R.; Stojanovic, G., Essential oils of Hypericum olympicum L. and Hypericum perforatum L., Flavour Fragr. J., 16, 2001, 201-203.) NIST Spectra nist ri
      1052 (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: 60 C; End T: 180 C; CAS no: 502998; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Rao, Y.R.; Rout, P.K.; Jena, K.S.; Sahu, S.B., Composition of essential oil of citronella (Cymbopogon winterianus jowitt) grown in coastal Orissa, Fafai J., 2(4), 2000, 29-31.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1026 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C =>4C/min =>180C =>10C/min => 250C; CAS no: 502998; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: de Lima, M.G.A.; Maia, I.C.C.; de Sousa, M.D.; de Morais, S.M.; Freitas, S.M., Effect of stalk and leaf extracts from euphorbiaceae species on Aedes aegypti (Diptera, culicidae) larvae, Rev. Inst. Med. trop. S. Paulo, 48(4), 2006, 211-214.) NIST Spectra nist ri
      1032 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 220 C; End time: 10 min; Start time: 2 min; CAS no: 502998; Active phase: BP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Moody, J.O.; Gundidza, M.; Wyllie, G., Essential oil composition of Leucas milanjiana Guerke, Flavour Fragr. J., 21, 2006, 872-874.) NIST Spectra nist ri
      1031 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 36C(2min)=>20C/min=>85C=>1C/min=>145C=>3C/min=>250C(30min); CAS no: 502998; Active phase: CP-Sil5 CB MS; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Iraqi, R.; Vermeulen, C.; Benzekri, A.; Bouseta, A.; Collin, S., Screening for key odorants in Moroccan green olives by gas chromatography-olfactometry/aroma extract dilution analysis, J. Agric. Food Chem., 53, 2005, 1179-1184.) NIST Spectra nist ri
      1037.6 (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: 8 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; CAS no: 502998; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guo, F.-Q.; Liang, Y.-Z.; Xu, C.-J.; Huang, L.-F., Determination of the volatile chemical constituents of Notoptergium incium by gas chromatography-mass spectrometry and iterative or non-iterative chemometrics resolution methods, J. Chromatogr. A, 1016, 2003, 99-110.) NIST Spectra nist ri
      1039.7 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80 0C (2 min) ^ 10 0C/min -> 240 0C ^ 20 0C/min -> 280 (10 min); CAS no: 502998; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ucar, G.; Balaban, M.; Usta, M., Volatile needle and wood extract or oriental spruce Picea orientalis (L.) link, Flavour Fragr. J., 18, 2003, 368-375.) NIST Spectra nist ri
      1038 (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: 502998; 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: 502998; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Sugisawa, H.; Yang, R.H.; Kawabata, C.; Tamura, H., Volatile constituents in the peel oil of sudachi (Citrus sudachi), Agric. Biol. Chem., 53(6), 1989, 1721-1723., 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: 502998; 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.) NIST Spectra nist ri
      1039 (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: 502998; 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: 502998; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yang, R., Volatile compounds in peel oil of Citrus sudachi, Food Sci. (Beijing), 22(3), 2001, 71-73., 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: 60 C; End T: 200 C; End time: 25 min; Start time: 5 min; CAS no: 502998; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Meccia, G.; Rojas, L.B.; Rosquete, C.; Feliciano, A.S., Essential oil of Croton ovalifolius Vahl from Venezuela, Flavour Fragr. J., 15, 2000, 144-146.) NIST Spectra nist ri
      1039.5 (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: 5 K/min; Start T: 40 C; End T: 220 C; Start time: 10 min; CAS no: 502998; Active phase: Methyl Silicone; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baraldi, R.; Rapparini, F.; Rossi, F.; Latella, A.; Ciccioli, P., Volatile organic compound emissions from flowers of the most occurring and economically important species of fruit trees, Phys. Chem. Earth, 24(6), 1999, 729-732.) NIST Spectra nist ri
      1040 (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: 502998; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Sugisawa, H.; Yang, R.H.; Kawabata, C.; Tamura, H., Volatile constituents in the peel oil of sudachi (Citrus sudachi), Agric. Biol. Chem., 53(6), 1989, 1721-1723., 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: 502998; 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 type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 502998; Active phase: SE-30; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Alves, S.; Jennings, W.G., Volatile composition of certain Amazonian fruits, Food Chem., 4(2), 1979, 149-159.) NIST Spectra nist ri
      1026.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 185 C; End time: 50 min; Start time: 10 min; CAS no: 502998; Active phase: SF-96; Data type: Normal alkane RI; Authors: Flath, R.A.; Forrey, R.R., Volatile components of papaya (Carica papaya L., solo variety), J. Agric. Food Chem., 25(1), 1977, 103-109.) NIST Spectra nist ri
      1049 (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 ^ m6 0C/min -> 140 0C ^ 5 0C/min -> 160 0C (1 min) ^ 10 0C/min -> 200 0C; CAS no: 502998; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Courtois, E.A.; Paine, C.E.; Blandinieres, P.-A.; Stien, D.; Bessiere, J.-M.; Houel, E.; Baraloto, C.; Chave, J., Diversity of the volatile organic compounds emitted by 55 species of tropical trees: a survey in French Guiana, J. Chem. Ecol., 35, 2009, 1349-1362.) NIST Spectra nist ri
      1047 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.35 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 230 C; End time: 40 min; CAS no: 502998; Active phase: SPB-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gauvin-Bialecki, A.; Marodon, C., Essential oil of Ayapana triplinervis from Reunion island: a good natural source of thymohydroquinone dimethyl ether, Biochem. Systematics Ecol., 36, 2009, 853-858.) NIST Spectra nist ri
      1044 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 3 0C/min -> 180 0C (2 min) ^ 15 0C -> 280 0C; CAS no: 502998; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ning, H.; Zheng, F.; Sun, B.; Xie, J.; Liu, Y., Solvent-free microwave extraction of essential oil from Zanthoxylum bungeanum Maxim., Food Environ. Ind. (Chinese), 34(5), 2008, 179-184., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.76 mm; Column length: 152 m; Column type: Capillary; Description: 25C(1min) =>5C/min => 50C (4min) => 1.25C/min => 180C; CAS no: 502998; Active phase: SF96+Igepal; Data type: Normal alkane RI; Authors: Flath, R.A.; Altieri, M.A.; Mon, T.R., Volatile constituents of Amaranthus retroflexus L., J. Agric. Food Chem., 32, 1984, 92-94.) NIST Spectra nist ri
      1029 (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(2min) =>3C/min =>240C =>10C/min =>300C; CAS no: 502998; Active phase: CBP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cheriti, A.; Saad, A.; Belboukhari, N.; Ghezali, S., The essential oil composition of Bubonium graveolens (Forssk.) Maire from the algerian Sahara, Flavour Fragr. J., 22, 2007, 286-288.) NIST Spectra nist ri
      1050 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30 0C (1 min) ^ ballistically -> 60 0C ^ 2 0C/min -> 120 0C ^ 5 0C/min -> 280 0C (5 min); CAS no: 502998; Active phase: MDN-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moretti, V.M.; Madonia, G.; Diaferia, C.; Mentasti, T.; Paleari, M.A.; Panseri, S.; Pirone, G.; Gandini, G., Chemical and microniological parameters and sensory attributes of a typical Sicilian salami ripened in different conditions, Meat Sci., 66, 2004, 845-854., 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 (10min); CAS no: 502998; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Liu, L.; Song, G.; Hu, Y., GC?MS Analysis of the Essential Oils of Piper nigrum L. and Piper longum L., Chromatographia, 66, 2007, 785-790., 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: 200 C; End time: 2 min; Start time: 5 min; CAS no: 502998; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Viallon C.; Verdier-Metz I.; Denoyer C.; Pradel P.; Coulon J.B.; Berdague J.L., Desorbed terpenes and sesquiterpenes from forages and cheeses, J. Dairy Res., 66(2), 1999, 319-326.) NIST Spectra nist ri
      1041 (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: 502998; 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., 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 =>10C/min =>160C =>12C/min =>300C (5min); CAS no: 502998; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Deng, C.; Li, N.; Zhang, X., Rapid determination of essential oil in Acorus tatarinowii Schott. by pressurized hot water extraction followed by solid-phase microextraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 1059, 2004, 149-155.) NIST Spectra nist ri
      1043 (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: 502998; 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., 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: 502998; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Goodner, K.L.; Shaw, P.E., Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O, J. Agric. Food Chem., 50, 2002, 1523-1528., 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: 9 K/min; Start T: 80 C; End T: 200 C; End time: 10 min; CAS no: 502998; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Lis-Balchin, M.; Roth, G., Composition of the essential oils of Pelargonium odoratissimum, P. exstipulatum, and P. x fragrans (Geraniaceae) and their bioactivity, Flavour Fragr. J., 15, 2000, 391-394.) NIST Spectra nist ri
      1018 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 4 min; CAS no: 502998; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, M.R.; El-Aty, A.M.A.; Choi, J.-H.; Lee, K.B.; Shim, J.H., Identification of volatile components in Angelica species using supercritical-CO2 fluid extraction and solid phase microextraction coupled to gas chromatography-mass spectrometry, Biomedical Chromatography, 20, 2006, 1267-1273.) NIST Spectra nist ri
      1052 (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: 280 C; End time: 2 min; Start time: 0.5 min; CAS no: 502998; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ozel, M.Z.; Gogus, F.; Lewis, A.C., Comparison of direct thermal desorption with water distillation and superheated water extraction for the analysis of volatile components of Rosa damascena Mill. using GCxGC-TOF/MS, Anal. Chim. Acta., 566, 2006, 172-177.) NIST Spectra nist ri
      1051 (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 =>8C/min =>200C =>10C/min =>270C (5min); CAS no: 502998; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Deng, C.; Yao, N.; Wang, A.; Zhang, X., Determination of essential oil in a traditional Chinese medicine, Fructus amomi by pressurized hot water extraction followed by liquid-phase microextraction and gas chromatography-mass spectrometry, Anal. Chim. Acta., 536, 2005, 237-244., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 502998; Active phase: SE-30+Igepal; Data type: Normal alkane RI; Authors: Shibamoto, T.; Jennings, W.G., The volatile composition of the leaf oil of California Juniper (J. californica Carr.), in Proceedings of VII International Congress of Essential Oils, October 7-11, 1977, Kyoto, Japan, 1977, 413-418., 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: 7 K/min; Start T: 32 C; End T: 260 C; End time: 5 min; Start time: 5 min; CAS no: 502998; Active phase: DB-5; Carrier gas: H2; Data type: Normal alkane RI; Authors: Sun, D.; Petracek, P.D., Grapefruit gland oil composition is affected by wax application, storage temperature, and storage time, J. Agric. Food Chem., 47, 1999, 2067-2069.) NIST Spectra nist ri
      1046 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 502998; Active phase: HP-5MS; Data type: Normal alkane RI; Authors: Petrakis, P.V.; Roussis, V.; Papadimitriou, D.; Vagias, C.; Tsitsimpikou, C., The effect of terpenoid extracts from 15 pine species on the feeding behavioural sequence of the late instars of the pine processionary caterpillar Thaumetopoea pityocampa, Behav. Processes, 69, 2005, 303-322., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 502998; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Congiu, R.; Falconieri, D.; Marongiu, B.; Piras, A.; Porcedda, S., Extraction and isolation of Pistacia lentiscus L. essential oil by supercritical CO2, Flavour Fragr. J., 17, 2002, 239-244.) NIST Spectra nist ri
      1056 (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(6min)=>2.5C/min=>150C=>90C/min=>250C; CAS no: 502998; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Margaria, C.A.; Shaw, P.E.; Goodner, K.L., Volatile components and aroma active compounds in aqueous essence and fresh pink guava fruid puree (Psidium guajava L.) by GC-MS and multidimensional GC/GC-O, J. Agric. Food Chem., 51, 2003, 1421-1426.) NIST Spectra nist ri
      1042 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 502998; Active phase: DB-5; Data type: Normal alkane RI; Authors: Petrakis, P.V.; Tsitsimpikou, C.; Tzakou, O.; Couladis, M.; Vagias, C.; Roussis, V., Needle volatiles from five Pinus species growing in Greece, Flavour Fragr. J., 16, 2001, 249-252.) NIST Spectra nist ri
      1033 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 0C(5min) =>60C/min =>60C (5min) =>4C/min =>250C (5min); CAS no: 502998; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Storer, J.R.; Elmore, J.S.; van Emden, H.F., Airborne volatiles from the foliage of three cultivars of autumn flowering chrysanthemums, Phytochemistry, 34(6), 1993, 1489-1492.) NIST Spectra nist ri
      1037 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 0C(5min) =>60C/min =>60C (5min) =>4C/min =>250C (5min); CAS no: 502998; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Storer, J.R.; Elmore, J.S.; van Emden, H.F., Airborne volatiles from the foliage of three cultivars of autumn flowering chrysanthemums, Phytochemistry, 34(6), 1993, 1489-1492.) NIST Spectra nist ri
      1055 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 502998; Active phase: SE-30+Igepal; Data type: Normal alkane RI; Authors: Shibamoto, T.; Jennings, W.G., The volatile composition of the leaf oil of California Juniper (J. californica Carr.), in Proceedings of VII International Congress of Essential Oils, October 7-11, 1977, Kyoto, Japan, 1977, 413-418.) NIST Spectra nist ri
      1250 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.35 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 230 C; End time: 40 min; CAS no: 502998; Active phase: Supelcowax; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gauvin-Bialecki, A.; Marodon, C., Essential oil of Ayapana triplinervis from Reunion island: a good natural source of thymohydroquinone dimethyl ether, Biochem. Systematics Ecol., 36, 2009, 853-858.) NIST Spectra nist ri
      1245 (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: 60 C; End T: 280 C; CAS no: 502998; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Korany, K.; Mednyanszky, Zs.; Amtmann, M., Preliminary results of a recognition method visualizing the aroma and fragrance features, Acta Aliment., 29(2), 2000, 187-198.) NIST Spectra nist ri
      1254 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 502998; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T.; Jennings, W.G., The volatile composition of the leaf oil of California Juniper (J. californica Carr.), in Proceedings of VII International Congress of Essential Oils, October 7-11, 1977, Kyoto, Japan, 1977, 413-418.) NIST Spectra nist ri
      1259 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 502998; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T.; Jennings, W.G., The volatile composition of the leaf oil of California Juniper (J. californica Carr.), in Proceedings of VII International Congress of Essential Oils, October 7-11, 1977, Kyoto, Japan, 1977, 413-418.) NIST Spectra nist ri
    • Retention Index (Linear):

      1057 (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: 60 C; End T: 240 C; CAS no: 502998; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rezazadeh, S.; Hamedani, M.P.; Dowlatabadi, R.; Yazdani, D.; Shafiee, A., Chemical composition of the essential oils of Stachys schtschegleevii Sosn. and Stachys balansae Boiss & Kotschy from Iran, Flavour Fragr. J., 21, 2006, 290-293.) NIST Spectra nist ri
      1050 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 180 C; End time: 2 min; Start time: 8 min; CAS no: 502998; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Alonzo, G.; Saiano, F.; Tusa, N.; del Bosco, S.F., Analysis of volatile compounds released from embryogenic cultures and somatic embryos of sweet oranges by head space SPME, Plant Cell Tissue Organ Cult., 66(1), 2001, 31-34.) NIST Spectra nist ri
      1038 (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: 502998; 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
      1039 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>4C/min =>200C =>30C/min =>300C (3min); CAS no: 502998; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dharmawan, J.; Kasapis, S.; Curran, P.; Johnson, J.R., Characterization of volatile compounds in selected citrus fruits from Asia. Part I: freshly-squeezed juice, Flavour Fragr. J., 22, 2007, 228-232., 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: 502998; 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
      1041 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>5C/min =>200C (2min)=> 30C/min =>260C; CAS no: 502998; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Carasek, E.; Pawliszyn, J., Screening of Tropical Fruit Volatile Compounds Using Solid-Phase Microextraction (SPME) Fibers and Internally Cooled SPME Fiber, J. Agric. Food Chem., 54, 2006, 8688-8696.) NIST Spectra nist ri
      1052 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(3min) =>200C(2min) =>15C/min =>300C(5min); CAS no: 502998; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Eom S.H.; Yang H.S.; Weston L.A., An evaluation of the allelopathic potential of selected perennial groundcovers: Foliar volatiles of catmint (Nepeta x faassenii) inhibit seedling growth, J. Chem. Ecol., 32(8), 2006, 1835-1848., 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: 60 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 502998; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Liu J.M.; Nan P.; Tsering Q.; Tsering T.; Bai Z.K.; Wang L.; Liu Z.J.; Zhong Y., Volatile constituents of the leaves and flowers of Salvia przewalskii Maxim. from Tibet, Flavour Fragr. J., 21, 2006, 435-438., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 502998; Active phase: DB-5; Data type: Linear RI; Authors: Ozel, M.Z.; Gogus, F.; Lewis, A.C., Determination of Teucrium chamaedrys volatiles by using direct thermal desorption-comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry, J. Chromatogr. A, 1114, 2006, 164-169.) NIST Spectra nist ri
      1049 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 240 C; CAS no: 502998; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rezazadeh, S.; Hamedani, M.P.; Dowlatabadi, R.; Yazdani, D.; Shafiee, A., Chemical composition of the essential oils of Stachys schtschegleevii Sosn. and Stachys balansae Boiss & Kotschy from Iran, Flavour Fragr. J., 21, 2006, 290-293.) NIST Spectra nist ri
      1042 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.24 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; Start time: 3 min; CAS no: 502998; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Tzakou, O.; Roussis, V.; Loukis, A.; Harvala, C.; Galati, E.M.; Germano, M.P., Essential oil analysis of Teucrium divaricatum Heldr. ssp. divaricatum growing in Greece, Flavour Fragr. J., 12, 1997, 113-115.) NIST Spectra nist ri
      1237 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 502998; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      1239 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 502998; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      1232 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; End time: 40 min; Start time: 5 min; CAS no: 502998; Active phase: Carbowax 20M; Carrier gas: He; Data type: Linear RI; Authors: Chen, C.-C.; Kuo, M.-C.; Liu, S.-E.; Wu, C.-M., Volatile components of salted and pickled prunes (Prunus mume Sieb. et Zucc.), J. Agric. Food Chem., 34(1), 1986, 140-144.) 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: 170.2±10.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 39.0±0.8 kJ/mol
Flash Point: 44.4±13.8 °C
Index of Refraction: 1.450
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 493.09
ACD/KOC (pH 5.5): 2945.78
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 493.09
ACD/KOC (pH 7.4): 2945.78
Polar Surface Area: 0 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 177.0±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) =  4.88
    Log Kow (Exper. database match) =  4.17
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-10 deg C
    BP  (exp database):  167 deg C
    VP  (exp database):  2.01E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.923
       log Kow used: 4.17 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.6 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.814 mg/L
    Wat Sol (Exper. database match) =  5.60
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-001  atm-m3/mole
   Group Method:   9.52E-002  atm-m3/mole
   Exper Database: 6.43E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.215E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (exp database)
  Log Kaw used:  0.420  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8981  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4436
   Biowin6 (MITI Non-Linear Model):   0.4162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2878
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3890
     BioHC Half-Life (days)     :   2.4489

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  268 Pa (2.01 mm Hg)
  Log Koa (Koawin est  ): 3.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-008 
       Octanol/air (Koa) model:  1.38E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-007 
       Mackay model           :  8.96E-007 
       Octanol/air (Koa) model:  1.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.9696 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.200001 E-17 cm3/molecule-sec
      Half-Life =     0.060 Days (at 7E11 mol/cm3)
      Half-Life =      1.432 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.5E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

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

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

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.511 (BCF = 324.3)
       log Kow used: 4.17 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0643 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.202  hours
    Half-Life from Model Lake :        111  hours   (4.624 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.84  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    23.05  percent
    Total to Air:               73.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0967          0.186        1000       
   Water     31.7            360          1000       
   Soil      62.4            720          1000       
   Sediment  5.84            3.24e+003    0          
     Persistence Time: 194 hr




                    

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