ChemSpider 2D Image | ALPHA-BISABOLENE | C15H24

α-BISABOLENE

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID78105

More details:






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

1-methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohexene
241-610-9 [EINECS]
cyclohexene, 4-(1,5-dimethyl-1,4-hexadien-1-yl)-1-methyl-
α-BISABOLENE
1,8,12-Bisabolatriene
17627-44-0 [RN]
4-(1,5-dimethylhexa-1,4-dien-1-yl)-1-methylcyclohexene
4-(1,5-dimethylhexa-1,4-dien-1-yl)-1-methylcyclohexene; bisabola-4,7(11),9-triene
57194-38-4 [RN]
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  • Gas Chromatography
    • Retention Index (Kovats):

      1532 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 28 m; Column type: Capillary; Start T: 150 C; CAS no: 25532790; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Viswanathan, M.B.; Maridass, M.; Thangadurai, D.; Ramesh, N., Chemical constituents of the fruit essential oil of Diospyros malabarica (Desr.) Kostel (Ebenaceae), Acta Pharmaceutica, 52, 2002, 207-211., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 28 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 270 C; Start time: 1 min; CAS no: 25532790; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Saad, H.-E.A.; El-Sharkawy, S.H.; Halim, A.F., Essential oils of Daucus carota ssp. maximus, Pharm. Acta Helv., 70, 1995, 79-84.) NIST Spectra nist ri
      1491 (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: 25532790; 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
      1499 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 24 ft; Column type: Packed; Start T: 170 C; CAS no: 25532790; Active phase: SF-96; Data type: Kovats RI; Authors: Andersen, N.H.; Bissonette, P.; Liu, C.-B.; Shunk, B.; Ohta, Y.; Tseng, C.-L.W.; Moore, A.; Huneck, S., Sesquiterpenes of nine European liverworts from the genera, Anastrepta, Bazzania, Jungermannia, Lepidozia, and Scapania, Phytochemistry, 16, 1977, 1731-1751.) NIST Spectra nist ri
      1538 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 24 ft; Column type: Packed; Start T: 170 C; CAS no: 25532790; Active phase: SF-96; Data type: Kovats RI; Authors: Andersen, N.H.; Bissonette, P.; Liu, C.-B.; Shunk, B.; Ohta, Y.; Tseng, C.-L.W.; Moore, A.; Huneck, S., Sesquiterpenes of nine European liverworts from the genera, Anastrepta, Bazzania, Jungermannia, Lepidozia, and Scapania, Phytochemistry, 16, 1977, 1731-1751.) NIST Spectra nist ri
      1540 (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: 280 C; End time: 30 min; Start time: 8 min; CAS no: 25532790; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hazzit, M.; Baaliouamer, A.; Faleiro, M.L.; Miguel, M.G., Composition of the Essential Oils of Thymus and Origanum Species from Algeria and Their Antioxidant and Antimicrobial Activities, J. Agric. Food Chem., 54, 2006, 6314-6321.) NIST Spectra nist ri
      1504 (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: 250 C; End time: 10 min; Start time: 5 min; CAS no: 25532790; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Vina, A.; Murillo, E., Essential oil composition from twelve varieties of basil (Ocimum spp) grown in Columbia, J. Braz. Chem. Soc., 14(5), 2003, 744-749.) NIST Spectra nist ri
      1510 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 24 ft; Column type: Packed; Start T: 190 C; CAS no: 25532790; Active phase: Apiezon L; Data type: Kovats RI; Authors: Andersen, N.H.; Bissonette, P.; Liu, C.-B.; Shunk, B.; Ohta, Y.; Tseng, C.-L.W.; Moore, A.; Huneck, S., Sesquiterpenes of nine European liverworts from the genera, Anastrepta, Bazzania, Jungermannia, Lepidozia, and Scapania, Phytochemistry, 16, 1977, 1731-1751.) NIST Spectra nist ri
      1512 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 24 ft; Column type: Packed; Start T: 190 C; CAS no: 25532790; Active phase: Apiezon L; Data type: Kovats RI; Authors: Andersen, N.H.; Bissonette, P.; Liu, C.-B.; Shunk, B.; Ohta, Y.; Tseng, C.-L.W.; Moore, A.; Huneck, S., Sesquiterpenes of nine European liverworts from the genera, Anastrepta, Bazzania, Jungermannia, Lepidozia, and Scapania, Phytochemistry, 16, 1977, 1731-1751.) NIST Spectra nist ri
      1547 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 24 ft; Column type: Packed; Start T: 190 C; CAS no: 25532790; Active phase: Apiezon L; Data type: Kovats RI; Authors: Andersen, N.H.; Bissonette, P.; Liu, C.-B.; Shunk, B.; Ohta, Y.; Tseng, C.-L.W.; Moore, A.; Huneck, S., Sesquiterpenes of nine European liverworts from the genera, Anastrepta, Bazzania, Jungermannia, Lepidozia, and Scapania, Phytochemistry, 16, 1977, 1731-1751.) NIST Spectra nist ri
      1767 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 25532790; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Studies of the volatile composition of hops during storage, J. Agric. Food Chem., 26(6), 1978, 1426-1430.) NIST Spectra nist ri
      1736 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 24 ft; Column type: Packed; Start T: 150 C; CAS no: 25532790; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Andersen, N.H.; Bissonette, P.; Liu, C.-B.; Shunk, B.; Ohta, Y.; Tseng, C.-L.W.; Moore, A.; Huneck, S., Sesquiterpenes of nine European liverworts from the genera, Anastrepta, Bazzania, Jungermannia, Lepidozia, and Scapania, Phytochemistry, 16, 1977, 1731-1751.) NIST Spectra nist ri
      1737.5 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 24 ft; Column type: Packed; Start T: 150 C; CAS no: 25532790; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Andersen, N.H.; Bissonette, P.; Liu, C.-B.; Shunk, B.; Ohta, Y.; Tseng, C.-L.W.; Moore, A.; Huneck, S., Sesquiterpenes of nine European liverworts from the genera, Anastrepta, Bazzania, Jungermannia, Lepidozia, and Scapania, Phytochemistry, 16, 1977, 1731-1751.) NIST Spectra nist ri
      1777 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 24 ft; Column type: Packed; Start T: 150 C; CAS no: 25532790; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Andersen, N.H.; Bissonette, P.; Liu, C.-B.; Shunk, B.; Ohta, Y.; Tseng, C.-L.W.; Moore, A.; Huneck, S., Sesquiterpenes of nine European liverworts from the genera, Anastrepta, Bazzania, Jungermannia, Lepidozia, and Scapania, Phytochemistry, 16, 1977, 1731-1751.) NIST Spectra nist ri
      1765 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.02 in; Column length: 15.24 m; Column type: Capillary; Start T: 125 C; CAS no: 25532790; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Hedin, P.A.; Thopson, A.C.; Gueldner, R.C.; Minyard, J.P., Volatile constituents of the boll weevil, J. Insect. Physiol., 18, 1972, 79-86.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1501 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 0C (5 min) ^ 3 0C/min -> 120 0C ^ 5 0C/min -> 250 0C (3 min) ^ 15 0C/min -> 300 0C (20 min); CAS no: 25532790; Active phase: DB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Delort, E.; Jaquier, A., Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract, Flav. Fragr. J., 24, 2009, 123-132.) NIST Spectra nist ri
      1487 (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: 2 K/min; Start T: 40 C; End T: 200 C; End time: 9 min; Start time: 1 min; CAS no: 25532790; Active phase: DB-1; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Chen, H.-C.; Sheu, M.-J.; Wu, C.-M., Characterization of Volatiles in Guava (Psidium guajava L. cv. Chung-Shan-Yueh-Pa) Fruit from Taiwan, J. Food Drug. Anal., 14(4), 2006, 398-402.) NIST Spectra nist ri
      1500 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 25532790; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fanciullino, A.-L.; Tomi, F.; Luro, F.; Desjobert, J.M.; Casanova, J., Chemical variability of peel and leaf oils of mandarins, Flavour Fragr. J., 21, 2006, 359-367.) NIST Spectra nist ri
      1496 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 25532790; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lota, M.-L.; de Rocca Serra, D.; Tomi, F.; Casanova, J., Chemical variability of peel and leaf essential oils of 15 species of mandarins, Biochem. Syst. Ecol., 29, 2001, 77-104., 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: 7 K/min; Start T: 90 C; End T: 220 C; Start time: 2 min; CAS no: 25532790; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kitchlu, S.; Bakshi, S.K.; Kaul, M.K.; Bhan, M.K.; Thapa, R.K.; Agarwal, S.G., Tanacetum gracile Hook. f & T. A new source of lavandulol from Ladakh Himalaya (India), Flavour Fragr. J., 21, 2006, 690-692., 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: 25532790; 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
      1526 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 25532790; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Mass Spectral Identification. Mono- and Sesquiterpenes, Rastitelnye Resursy (Plant resources), 34(1-2), 1996, 48-58, In original 48-58., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 25532790; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1476 (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: 80 C; End T: 225 C; CAS no: 25532790; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Perez-Alonso, M.J.; Velasco-Negueruela, A.; Pala-Paul, R.; Sanz, J.; Conejero, Fco., Seasonal variation in chemical constituents of Santolina rosmarinifolia L. ssp. rosmarinifolia, Biochem. Syst. Ecol., 29, 2001, 663-672.) NIST Spectra nist ri
      1497 (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: 5 K/min; Start T: 50 C; End T: 220 C; CAS no: 25532790; Active phase: OV-101; Carrier gas: N2; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Chacko, S.; Jayalekshmy, A.; Gopalakrishnan, M.; Narayanan, C.S., Roasting studies on black pepper (Piper nigrum L.), Flavour Fragr. J., 11, 1996, 305-310.) NIST Spectra nist ri
      1494 (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: 2.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 25532790; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Puertas, M.A.; Combariza, M.Y., Volatile secondary metabolites from Spilanthes americana obtained by simultaneous steam distillation--solvent extraction and supercritical fluid extraction, J. Chromatogr. A, 752, 1996, 223-232.) NIST Spectra nist ri
      1498 (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: 25532790; 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
      1504 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C(5min) =>2C/min =>90C=>15C/min =>240C(4min); CAS no: 25532790; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Butkiene, R.; Nivinskiene, O.; Mockute, D., .alpha.-Pinene chemotype of leaf (needle) essential oils of Juniperus communis L. growing wild in Vilnius district, Chemija, 16(1), 2005, 53-60., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>5C/min =>160C(1min) =>10C/min=>250C (5min); CAS no: 25532790; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Judpentiene, A.; Mockute, D., Chemical composition of essential oils of Artemisia absinthium L. (wormwood) growing wild in Vilnius, Chemija, 15(4), 2004, 64-68.) NIST Spectra nist ri
      1503 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 20 min; Start time: 5 min; CAS no: 25532790; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Senatore, F.; Apostolides Arnold, N.; Bruno, M., Volatile components of Centaurea eryngioides Lam. and Centaurea liberica Trev. var. hermonis Boiss. Lam., two Asteraceae growing wild in Lebanon, Nat. Prod. Res., 19(8), 2005, 749-754.) NIST Spectra nist ri
      1515 (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: 25532790; 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.; Kaniampady, M.M., Chemotaxonomical analysis of the essential oil aroma compounds of four different Ocimumspecies from southern India, Eur. Food Res. Technol., 217, 2003, 120-124.) NIST Spectra nist ri
      1512 (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: 240 C; CAS no: 25532790; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Maia, J.G.S.; Zoghbi, M.G.B.; Andrade, E.H.A.; da Silva, M.H.L.; Luz, A.I.R.; da Silva, J.D., Essential oils composition of Eupatorium species growing wild in the Amazon, Biochem. Syst. Ecol., 30, 2002, 1071-1077.) NIST Spectra nist ri
      1520 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 200 C; Start time: 2 min; CAS no: 25532790; Active phase: HP-5; Data type: Normal alkane RI; Authors: Larsen, T.O.; Frisvad, J.C., Characterization of volatile metabolites from 47 Penicillium taxa, Mycol. Res., 99(10), 1995, 1153-1166., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 200 C; Start time: 2 min; CAS no: 25532790; Active phase: HP-5; Data type: Normal alkane RI; Authors: Larsen, T.O.; Frisvad, J.C., Comparison of different methods for collection of volatile chemical markers from fungi, J. Microbiol. Methods, 24, 1995, 135-144.) NIST Spectra nist ri
      1776 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; CAS no: 25532790; Active phase: TC-FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kurose, K.; Okamura, D.; Yatagai, M., Composition of the essential oils from the leaves of nine Pinus species and the cones of three of Pinus species, Flavour Fragr. J., 22, 2007, 10-20.) NIST Spectra nist ri
      1720 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 25532790; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fanciullino, A.-L.; Tomi, F.; Luro, F.; Desjobert, J.M.; Casanova, J., Chemical variability of peel and leaf oils of mandarins, Flavour Fragr. J., 21, 2006, 359-367.) NIST Spectra nist ri
      1786 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 20 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 90 C; End T: 250 C; CAS no: 25532790; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kitchlu, S.; Bakshi, S.K.; Kaul, M.K.; Bhan, M.K.; Thapa, R.K.; Agarwal, S.G., Tanacetum gracile Hook. f & T. A new source of lavandulol from Ladakh Himalaya (India), Flavour Fragr. J., 21, 2006, 690-692.) NIST Spectra nist ri
      1766 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 25532790; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1770 (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: 80 C; End T: 240 C; CAS no: 25532790; Active phase: TC-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Miyazawa, M.; Teranishi, A.; Ishikawa, Y., Components of the essential oil from Petasites japonicus, Flavour Fragr. J., 18, 2003, 231-233.) NIST Spectra nist ri
      1724 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 25532790; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lota, M.-L.; de Rocca Serra, D.; Tomi, F.; Casanova, J., Chemical variability of peel and leaf essential oils of 15 species of mandarins, Biochem. Syst. Ecol., 29, 2001, 77-104.) NIST Spectra nist ri
      1726 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 230 C; Start time: 2 min; CAS no: 25532790; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Paniandy, J.-C.; Chane-Ming, J.; Pierbattesti, J.-C., Chemical Composition of the Essential Oil and Headspace Solid-Phase Microextraction of the Guava Fruit (Psidium guajava L.), J. Essent. Oil Res., 12, 2000, 153-158.) 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; CAS no: 25532790; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Paniandy, J.-C.; Chane-Ming, J.; Pierbattesti, J.-C., Chemical Composition of the Essential Oil and Headspace Solid-Phase Microextraction of the Guava Fruit (Psidium guajava L.), J. Essent. Oil Res., 12, 2000, 153-158.) NIST Spectra nist ri
    • Retention Index (Linear):

      1506 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C=>1C/min =>100C=> 5C/min =>250C (10min); CAS no: 25532790; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Sacchetti, G.; Maietti, S.; Muzzoli, M.; Scaglianti, M.; Manfredini, S.; Radice, M.; Bruni, R., Comparative evaluation of 11 essential oils of different origin as functional antioxidants, antiradicals and antimicrobials in foods, Food Chem., 91, 2005, 621-632., 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: 25532790; Active phase: HP-101; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Politeo, O.; Jukic, M.; Milos, M., Chemical composition and antioxidant capacity of free volatile aglycones from basil (Ocimum basilicum L.) compared with its essential oil, Food Chem., 101, 2007, 379-385.) NIST Spectra nist ri
      1529 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 220 C; End time: 15 min; CAS no: 25532790; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Pinto, E.; Pina-Vaz, C.; Salgueiro, L.; Goncalves, M.J.; Costa-de-Oliveira, S.; Cavaleiro, C.; Palmeira, A.; Rodrigues, A.; Martinez-de-Oliveira, J., Antifuncal activity of the essential oil Thymus pulegioides on Candida, Aspergillus and dermatophyte species, Journal of Medical Microbiology, 55, 2006, 1367-1373.) NIST Spectra nist ri
      1493 (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: 3 K/min; Start T: 40 C; End T: 250 C; End time: 20 min; CAS no: 25532790; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gancel, A.-L.; Ollitrault, P.; Froelicher, Y.; Tomi, F.; Jacquemond, C.; Luro, F.; Brillouet, J.-M., Leaf volatile compounds of seven citrus somatic tetraploid hybrids sharing willow leaf mandarin (Citrus deliciosa Ten.) as their common parent, J. Agric. Food Chem., 51, 2003, 6006-6013., 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: 3 K/min; Start T: 40 C; End T: 250 C; End time: 20 min; CAS no: 25532790; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gancel, A.-L.; Ollitrault, P.; Froelicher, Y.; Tomi, F.; Jacquemond, C.; Luro, F.; Brillouet, J.-M., Leaf volatile compounds of six citrus somatic allotetraploid hybrids originating from various combinations of lime, lemon, citron, sweet orange, and grapefruit, J. Agric. Food Chem., 53, 2005, 2224-2230.) NIST Spectra nist ri
      1531 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 220 C; End time: 15 min; CAS no: 25532790; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.20 um; Data type: Linear RI; Authors: Cavaleiro, C.; Salgueiro, L.R.; Antunes, T.; Sevinate-Pinto, I.; Barroso, J.G., Composition of the essential oil and micromorphology of trichomes of Teucrium salviastrum, an endemic species from Portugal, Flavour Fragr. J., 17, 2002, 287-291., 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: 3 K/min; Start T: 70 C; End T: 220 C; End time: 15 min; CAS no: 25532790; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Antunes, T.; Sevinate-Pinto, I.; Barroso, J.G.; Cavaleiro, C.; Salgueiro, L.R., Micromorphology of trichomes and composition of essential oil of Teucrium capitatum, Flavour Fragr. J., 19, 2004, 336-340.) NIST Spectra nist ri
      1496 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 25532790; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lota, M.-L.; de Rocca Serra, D.; Tomi, F.; Casanova, J., Chemical variability of peel and leaf essential oils of mandarins from Citrus reticulata Blanco, Biochem. Syst. Ecol., 28, 2000, 61-78., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 25532790; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lota, M.-L.; Serra, D.R.; Tomi, F.; Bessiere, J.-M.; Casanova, J., Chemical composition of peel and leaf essential oils of Citrus medica L. and C. limonimedica Lush., Flavour Fragr. J., 14, 1999, 161-166., 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: 40 C; End T: 290 C; End time: 5 min; Start time: 2 min; CAS no: 25532790; Active phase: DB-1; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bartley, J.P.; Foley, P., Supercritical fluid extraction of Australian-grown ginger (Zingiber officinale), J. Sci. Food Agric., 66(3), 1994, 365-371.) NIST Spectra nist ri
      1511 (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(5min) =>3C/min =>210C =>40C/min =>240C (4min); CAS no: 25532790; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J., Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles, Rapid Commun. Mass Spectrom., 20, 2006, 2823-2836.) NIST Spectra nist ri
      1523 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C (5min) => 40C/min => 40C (2min) =>10C/min => 280C; CAS no: 25532790; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Elmore, J.S.; Erbahadir, M.A.; Mottram, D.S., Comparison of dynamic headspace concentration on Tenax with solid phase microextraction for the analysis of aroma volatiles, J. Agric. Food Chem., 45, 1997, 2638-2641.) NIST Spectra nist ri
      1767 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 220 C; End time: 15 min; CAS no: 25532790; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Pinto, E.; Pina-Vaz, C.; Salgueiro, L.; Goncalves, M.J.; Costa-de-Oliveira, S.; Cavaleiro, C.; Palmeira, A.; Rodrigues, A.; Martinez-de-Oliveira, J., Antifuncal activity of the essential oil Thymus pulegioides on Candida, Aspergillus and dermatophyte species, Journal of Medical Microbiology, 55, 2006, 1367-1373.) NIST Spectra nist ri
      1720 (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: 25532790; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gancel, A.-L.; Ollitrault, P.; Froelicher, Y.; Tomi, F.; Jacquemond, C.; Luro, F.; Brillouet, J.-M., Leaf volatile compounds of six citrus somatic allotetraploid hybrids originating from various combinations of lime, lemon, citron, sweet orange, and grapefruit, J. Agric. Food Chem., 53, 2005, 2224-2230., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; CAS no: 25532790; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gancel, A.-L.; Ollitrault, P.; Froelicher, Y.; Tomi, F.; Jacquemond, C.; Luro, F.; Brillouet, J.-M., Leaf volatile compounds of seven citrus somatic tetraploid hybrids sharing willow leaf mandarin (Citrus deliciosa Ten.) as their common parent, J. Agric. Food Chem., 51, 2003, 6006-6013.) NIST Spectra nist ri
      1724 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 25532790; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lota, M.-L.; de Rocca Serra, D.; Tomi, F.; Casanova, J., Chemical variability of peel and leaf essential oils of mandarins from Citrus reticulata Blanco, Biochem. Syst. Ecol., 28, 2000, 61-78.) NIST Spectra nist ri
      1730 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 25532790; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lota, M.-L.; Serra, D.R.; Tomi, F.; Bessiere, J.-M.; Casanova, J., Chemical composition of peel and leaf essential oils of Citrus medica L. and C. limonimedica Lush., Flavour Fragr. J., 14, 1999, 161-166.) 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: 276.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.5±0.8 kJ/mol
Flash Point: 110.5±18.0 °C
Index of Refraction: 1.490
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9362.99
ACD/KOC (pH 5.5): 24228.60
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9362.99
ACD/KOC (pH 7.4): 24228.60
Polar Surface Area: 0 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 237.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0158  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01161
       log Kow used: 7.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.659E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (KowWin est)
  Log Kaw used:  1.895  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.5267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2454
   Biowin6 (MITI Non-Linear Model):   0.0997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0026
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4423
     BioHC Half-Life (days)     :   2.7686

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.15 Pa (0.0161 mm Hg)
  Log Koa (Koawin est  ): 5.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-006 
       Octanol/air (Koa) model:  3.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-005 
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  2.81E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.8237 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.647 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.48E+004
      Log Koc:  4.395 

 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 = 4.748 (BCF = 5.591e+004)
       log Kow used: 7.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.92 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.459  hours
    Half-Life from Model Lake :      135.8  hours   (5.658 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.53  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    67.76  percent
    Total to Air:               30.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00366         0.174        1000       
   Water     2.2             900          1000       
   Soil      26.5            1.8e+003     1000       
   Sediment  71.3            8.1e+003     0          
     Persistence Time: 2.76e+003 hr




                    

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