ChemSpider 2D Image | BETA-TERPINEOL | C10H18O

β-TERPINEOL

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID8418

More details:






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

138-87-4 [RN]
1-Methyl-4-(prop-1-en-2-yl)cyclohexanol
205-342-6 [EINECS]
4-Isopropenyl-1-methylcyclohexanol [ACD/IUPAC Name]
4-Isopropenyl-1-methylcyclohexanol [German] [ACD/IUPAC Name]
4-Isopropényl-1-méthylcyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 1-methyl-4-(1-methylethenyl)- [ACD/Index Name]
L6TJ AQ A1 DY1&U1 [WLN]
p-Menth-8-en-1-ol
β-TERPINEOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-00731 [DBID]
BRN 2205072 [DBID]
FEMA No. 3564 [DBID]
S00R85C5ER [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1158 (estimated with error: 41) NIST Spectra mainlib_140973, mainlib_104186, mainlib_43961, replib_140974, replib_249414, replib_5051, replib_150761
      1130 (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: 4 K/min; Start T: 100 C; End T: 220 C; CAS no: 138874; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rajeswara Rao, B.R., Biomass and essential oil yields of rainfed palmarosa (Cymbopogon martinii (Roxb.) Wats. var. motia Burk.) supplied with different levels of organic manure and fertilizer nitrogen in semi-arid tropical climate, Ind. Crops Prod., 14, 2001, 171-178.) NIST Spectra nist ri
      1138 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 138874; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adegoke, G.O.; Rao, L.J.M.; Shankaracharya, N.B., A comparison of the essential oils of Aframomum daniellii (Hook. f.) K. Schum. and Amomum subulatum Roxb, Flavour Fragr. J., 13, 1998, 349-352.) NIST Spectra nist ri
      1153 (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: 60 C; End T: 180 C; End time: 1 min; Start time: 10 min; CAS no: 138874; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Jantan, I.; Ahmad, A.S.; Ahmad, A.R.; Ali, N.A.M.; Ayop, N., Chemical composition of some citrus oils from Malaysia, J. Essent. Oil Res., 8, 1996, 627-632.) NIST Spectra nist ri
      1155 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 12 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 250 C; End time: 15 min; CAS no: 138874; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Rao, A.S.; Rajanikanth, B.; Seshadri, R., Volatile aroma components of Curcuma amada Roxb., J. Agric. Food Chem., 37(3), 1989, 740-743.) NIST Spectra nist ri
      1156 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6.145 m; Column type: Packed; Start T: 160 C; CAS no: 138874; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Hedin, P.A.; Thompson, A.C.; Gueldner, R.C., Application of a Sequential Reduction Regimen to Fractionation of Essential Oils, Anal. Chem., 44(7), 1972, 1254-1257.) NIST Spectra nist ri
      1188 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 210 C; End time: 120 min; Start time: 2 min; CAS no: 138874; Active phase: DB-5; Data type: Kovats RI; Authors: Loayza, I.; Abujder, D.; Aranda, R.; Jakupovic, J.; Collin, G.; Deslauriers, H.; Jean, F.-I., Essential oils of Baccharis salicifolia, B. latifolia and B. dracunculifolia, Phytochemistry, 38(2), 1995, 381-389.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1122 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 4 0C/min -> 180 0C ^ 20 0C/min -> 220 0C (1 min); CAS no: 138874; Active phase: CB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kannaste, A.; Vongvanich, N.; Borg-Karlson, A.-K., Infestation by a Nalepella species induces emissions of alpha- and beta-farnesenes, (-)-linalool and aromatic compounds in Norway spruce clones of different susceptibility to the large pine weevil, Anthropod-Plant Interactions, 2, 2008, 31-41.) NIST Spectra nist ri
      1137 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 138874; Active phase: CB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kannaste, A.; Vongvanich, N.; Borg-Karlson, A.-K., Infestation by a Nalepella species induces emissions of alpha- and beta-farnesenes, (-)-linalool and aromatic compounds in Norway spruce clones of different susceptibility to the large pine weevil, Anthropod-Plant Interactions, 2, 2008, 31-41., 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: 138874; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Sugisawa, H.; Yamamoto, M.; Tamura, H.; Takagi, N., The comparison of volatile components in peel oil from four species of navel orange, Nippon Shokuhin Kogio Gakkaishi, 36(6), 1989, 455-462., 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: 138874; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Sugisawa, H.; Nakamura, K.; Tamura, H., The aroma profile of the volatile in marine green algae (Ulva pertusa), Food Reviews International, 6(4), 1990, 573-589., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 138874; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274.) NIST Spectra nist ri
      1133 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 300 C; CAS no: 138874; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baran, S.; von Reuss, S.H.; Konig, W.A.; Kalemba, D., Composition of the essential oil of Abies koreana Wils., Flavour Fragr. J., 22, 2007, 78-83.) NIST Spectra nist ri
      1143 (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: 138874; 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., 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: 138874; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1134 (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: 1 K/min; Start T: 80 C; End T: 200 C; End time: 20 min; CAS no: 138874; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Menon, A.N.; Chacko, S.; Narayanan, C.S., Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill), Flavour Fragr. J., 14, 1999, 65-68., 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: 3 K/min; Start T: 50 C; End T: 200 C; Start time: 6 min; CAS no: 138874; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cimanga, K.; Apers, S.; de Bruyne, T.; van Miert, S.; Hermans, N.; Totte, J.; Pieters, L.; Vlietinck, A.J., Chemical composition and antifungal activity of essential oils of some aromatic medicinal plants growing in the democratic republic of Congo, J. Essent. Oil Res., 14(5), 2002, 382-387.) NIST Spectra nist ri
      1129 (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: 4 K/min; Start T: 70 C; End T: 240 C; CAS no: 138874; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Perez-Alonso, M.J.; Velasco-Negueruela, A.; Ramos-Vazquez, P.; Gomez-Contreras, F.; Sanz, J., Essential oil of Santolina rosmarinifolia L. ssp. rosmarinifolia: first isolation of capillene, a diacetylene derivative, Flavour Fragr. J., 14, 1999, 131-134.) NIST Spectra nist ri
      1132 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 138874; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Tropnikova, I.V.; Zenkevich, I.G.; Budantsev, A.L., Composition of Essential Oil Nepeta cataria L. var. Citriodora Beck and Features of its Determination, Rastit. Resursy (Rus.), , 1999, 64-69, In original 64-69., 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: 138874; 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: 138874; 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; CAS no: 138874; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28.) NIST Spectra nist ri
      1154 (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: 3 K/min; Start T: 80 C; End T: 200 C; CAS no: 138874; Active phase: Methyl Silicone; Carrier gas: N2; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Gopalakrishnan, M.; Menon, N.; Padmakumari, K.P.; Jayalekshmy, A.; Narayanan, C.S., GC Analysis and Odor Profiles of Four New Indian Genotypes of Piper nigrum L., J. Essent. Oil Res., 5, 1993, 247-253., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 138874; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28.) NIST Spectra nist ri
      1156 (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: 138874; Active phase: Methyl Silicone; Carrier gas: N2; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Gopalakrishnan, M.; Menon, N.; Padmakumari, K.P.; Jayalekshmy, A.; Narayanan, C.S., GC Analysis and Odor Profiles of Four New Indian Genotypes of Piper nigrum L., J. Essent. Oil Res., 5, 1993, 247-253.) NIST Spectra nist ri
      1136 (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: 200 C; CAS no: 138874; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Sugisawa, H.; Nakamura, K.; Tamura, H., The aroma profile of the volatile in marine green algae (Ulva pertusa), Food Reviews International, 6(4), 1990, 573-589.) NIST Spectra nist ri
      1135 (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: 6 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 5 min; CAS no: 138874; Active phase: RSL-200; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Buchbauer, G.; Shafi, M.P.; Leela, N.K., Analysis of the essential oils of the leaves, stems, rhizomes and roots of the medicinal plant Alpinia galanga from southern India, Acta Pharm. Hung., 53, 2003, 73-81., 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: 138874; 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: 138874; 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
      1157 (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: 138874; 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: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 138874; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri
      1160 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 250 C; CAS no: 138874; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri
      1149 (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 (3 min) ^ 3 0C/min -> 160 0C (2 min) ^ 8 0C/min -> 220 0C (3 min); CAS no: 138874; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Qiao, Y.; Xie, B.J.; Zhang, Y.; Zhang, Y.; FAn, G.; Yao, X.L.; Pan, S.Y., Characterization of aroma active compounds in fruit juice and peel oil of Junchen sweet orange fruit (Citrus sinensis (L.) Osbeck) by GC-MS and GC-O, Molecules, 13, 2008, 1333-1344.) NIST Spectra nist ri
      1159 (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: 138874; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Qiao, Y.; Xie, B.J.; Zhang, Y.; Zhang, Y.; FAn, G.; Yao, X.L.; Pan, S.Y., Characterization of aroma active compounds in fruit juice and peel oil of Junchen sweet orange fruit (Citrus sinensis (L.) Osbeck) by GC-MS and GC-O, Molecules, 13, 2008, 1333-1344.) NIST Spectra nist ri
      1147 (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) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 138874; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1153 (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: 138874; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wang, Q.; Yang, Y.; Zhao, X.; Zhu, B.; Nan, P.; Zhao, J.; Wang, L.; Chen, F.; Liu, Z.; Zhong, Y., Chemical variation in the essential oil of Ephedra sinica from Northeastern China, Food Chem., 98, 2006, 52-58.) NIST Spectra nist ri
      1155 (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: 230 C; End time: 4 min; Start time: 2 min; CAS no: 138874; Active phase: PE-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Singh, A.K.; Raina, V.K.; Naqvi, A.A.; Patra, N.K.; Kumar, B.; Ram, P.; Khanuja, S.P.S., Essential oil composition and chemoarrays of menthol mint (Mentha arvensis L. f. piperascens Malinvaud ex. Holmes) cultivars, Flavour Fragr. J., 20, 2005, 302-305.) NIST Spectra nist ri
      1187 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50 0C (2 min) ^ 3 0C/min -> 180 0C (1 min) ^ 20 0C/min -> 250 0C (2 min); CAS no: 138874; Active phase: CP Sil 8 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Mockute, D.; Bernotiene, G.; Judbentiene, A., Chemical composition of essential oils of Origanum vulgare L. growing in Lithuania, Biologija, 4, 2004, 44-49.) NIST Spectra nist ri
      1144 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 138874; Active phase: DB-5; Data type: Normal alkane RI; Authors: Isidorov, V.; Zenkevich, I.; Sacharevich, T., Calculation of Gas Chromatographic Retention Indices for Monoterpenes and Terpenoids from Their Physico-Chemical Constants, Chem. Anal. (Warsaw), 42, 1997, 627-634, In original 627-634.) NIST Spectra nist ri
      1123 (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: 138874; 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
      1624 (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: 220 C; CAS no: 138874; Active phase: CP Wax 52 CB; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chen, C.-C.; Chyau, C.-C.; Hseu, TY.-H., Production of a COX-2 inhibitor, 2,4,5-trimethoxybenzaldehyde, with submerged cultured Antrodia camphorata, Lett. Appl. Microbiol., 44, 2007, 387-392.) NIST Spectra nist ri
      1631 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 220 0C ^ 3 0C/min -> 245 0C (20 min); CAS no: 138874; Active phase: DB-Wax; Carrier gas: Hydrogen; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Selli, S., Volatile constituents of orange obtained from moro oranges (Citrus Sinensis L. Osbeck), J. Food Quality, 30, 2007, 330-341.) NIST Spectra nist ri
      1616 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 80 C; End T: 200 C; End time: 20 min; CAS no: 138874; Active phase: Carbowax; Carrier gas: N2; Data type: Normal alkane RI; Authors: Menon, A.N.; Chacko, S.; Narayanan, C.S., Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill), Flavour Fragr. J., 14, 1999, 65-68., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 138874; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Berlinet, C.; Ducruet, V.; Brillouet, J.-M.; Reynes, M.; Brat, P., Evolution of aroma compounds from orange juice stored in polyethylene terephthalate (PET), Food Addit. Contam., 22(2), 2005, 185-195., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 20 min; CAS no: 138874; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Berlinet, C.; Brat, P.; Brillouet, J.-M.; Ducruet, V., Ascorbic acid, aroma compounds and browning of orange juices related to PET packaging materials and pH, J. of the Sci., Food and Agriculture, 86, 2006, 2206-2212.) NIST Spectra nist ri
      1615 (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: 180 C; Start time: 2 min; CAS no: 138874; Active phase: CP-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ka, M.-H.; Choi, E.H.; Chun, H.-S.; Lee, K.-G., Antioxidative Activity of Volatile Extracts Isolated from Angelica tenuissimae Roots, Peppermint Leaves, Pine Needles, and Sweet Flag Leaves, J. Agric. Food Chem., 53, 2005, 4124-4129.) NIST Spectra nist ri
      1620 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min)=> 2C/min => 220C=> 3C/min => 245C(20min); CAS no: 138874; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Selli, s.; Cabaroglu, T.; Canbas, A., Flavour components of orange wine made from a Turkish cv. Kozan, Int. J. Food Sci. Technol., 38, 2003, 587-593.) NIST Spectra nist ri
      1629 (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: 138874; 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
      1632 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 138874; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274.) NIST Spectra nist ri
      1666 (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: 138874; 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
      1667 (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: 138874; 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
      1622 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 65 C; End T: 220 C; CAS no: 138874; Active phase: Carbowax 20M; Carrier gas: Hydrogen; Substrate: Gas-Chrom Z (80-100 mesh); Data type: Normal alkane RI; Authors: Stancher, B.; Pertoldi, M.G., Characterization of commercial materials used in synthetic essential oil production. Identification and gas-chromatographic determination of impurities, Rassegna chimica, 19(3), 1967, 99-109.) NIST Spectra nist ri
    • Retention Index (Linear):

      1127 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 225 C; End time: 10 min; Start time: 3 min; CAS no: 138874; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chisholm, M.G.; Wilson, M.A.; Gaskey, G.M.; Jell, J.A.; Cass, D.M., Jr., Chapter 9. The identification of aroma compounds in key lime oil using solid-phase microextraction and gas chromatography-olfactometry, Am. Chem. Soc. Symp. Ser., 782, 2001, 100-112., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; Start time: 10 min; CAS no: 138874; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chisholm, M.G.; Wilson, M.A.; Gaskey, G.M., Characterization of aroma volatiles in key lime essential oils (Cirtrus aurantifolia Swingle), Flavour Fragr. J., 18, 2003, 106-115.) NIST Spectra nist ri
      1142 (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: 138874; Active phase: Methyl Silicone; Carrier gas: N2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Sumathykutty, M.A.; Rao, J.M.; Padmakumari, K.P.; Narayanan, C.S., Essential oil constituents of some Piper species, Flavour Fragr. J., 14, 1999, 279-282.) NIST Spectra nist ri
      1179 (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: 7 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 138874; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Estevez, M.; Ventanas, S.; Ramirez, R.; Cava, R., Influence of the Addition of Rosemary Essential Oil on the Volatiles Pattern of Porcine Frankfurters, J. Agric. Food Chem., 53, 2005, 8317-8324.) NIST Spectra nist ri
      1173 (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: 6 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 5 min; CAS no: 138874; Active phase: RSL-200; Carrier gas: H2; Phase thickness: .25 um; Data type: Linear RI; Authors: Ngassoum, M.B.; Ousmaila, H.; Ngamo, L.T.; Maponmetsem, P.M.; Jirovetz, L.; Buchbauer, G., Aroma compounds of essential oils of two varieties of the spice plant Ocimum canum Sims from northern Cameroon, J. Food Comp. Anal., 17, 2004, 197-204.) NIST Spectra nist ri
      1145 (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: -30 C; End T: 250 C; Start time: 1 min; CAS no: 138874; Active phase: HP-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Siegmund, B.; Derler, K.; Pfannhauser, W., Chemical and sensory effects of glass and laminated carton packages on fruit juice products. Still a controversial topic, Lebensm. Wiss. Technol., 37, 2004, 481-488.) NIST Spectra nist ri
      1159 (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: 40 C; End T: 265 C; End time: 5 min; CAS no: 138874; Active phase: DB-5; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Hognadottir, A.; Rouseff, R.L., Identification of aroma active compounds in organce essence oil using gas chromatography-olfactometry and gas chromatography-mass spectrometry, J. Chromatogr. A, 998, 2003, 201-211.) NIST Spectra nist ri
      1143 (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: 25 C; End T: 150 C; Start time: 5 min; CAS no: 138874; Active phase: HP-5; Data type: Linear RI; Authors: Isidorov, V.A.; Vinogorova, V.T.; Rafalowski, K., HS-SPME analysis of volatile organic compounds of coniferous needle litter, Atmos. Environ., 37, 2003, 4645-4650.) 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: 3 K/min; Start T: 40 C; End T: 250 C; End time: 20 min; CAS no: 138874; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Berlinet, C.; Ducruet, V.; Brillouet, J.-M.; Reynes, M.; Brat, P., Evolution of aroma compounds from orange juice stored in polyethylene terephthalate (PET), Food Addit. Contam., 22(2), 2005, 185-195.) NIST Spectra nist ri
      1625 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 138874; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri
      1646 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; End time: 10 min; Start time: 5 min; CAS no: 138874; Active phase: Supelcowax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chisholm, M.G.; Wilson, M.A.; Gaskey, G.M., Characterization of aroma volatiles in key lime essential oils (Cirtrus aurantifolia Swingle), Flavour Fragr. J., 18, 2003, 106-115.) NIST Spectra nist ri
      1640 (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: 138874; 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: 0.9±0.1 g/cm3
Boiling Point: 214.6±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.4±6.0 kJ/mol
Flash Point: 87.5±16.5 °C
Index of Refraction: 1.476
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.66
ACD/KOC (pH 5.5): 820.38
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.66
ACD/KOC (pH 7.4): 820.38
Polar Surface Area: 20 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 167.4±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0312  (Modified Grain method)
    MP  (exp database):  32.5 deg C
    BP  (exp database):  210 deg C
    Subcooled liquid VP: 0.0364 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  287.6
       log Kow used: 3.41 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2200 mg/L (15 deg C)
        Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1328.8 mg/L
    Wat Sol (Exper. database match) =  2200.00
       Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.202E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -3.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4902
   Biowin2 (Non-Linear Model)     :   0.2880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4254
   Biowin6 (MITI Non-Linear Model):   0.3507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2449
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.85 Pa (0.0364 mm Hg)
  Log Koa (Koawin est  ): 6.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E-007 
       Octanol/air (Koa) model:  1.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-005 
       Mackay model           :  4.94E-005 
       Octanol/air (Koa) model:  9.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6850 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.925 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): 3.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.75
      Log Koc:  1.769 

 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 = 1.926 (BCF = 84.34)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      55.53  hours   (2.314 days)
    Half-Life from Model Lake :      709.9  hours   (29.58 days)

 Removal In Wastewater Treatment:
    Total removal:              11.77  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.93  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.158           3.3          1000       
   Water     17.5            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  1.02            8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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