ChemSpider 2D Image | 6-Methyl-2-methylene-6-(4-methyl-3-penten-1-yl)bicyclo[3.1.1]heptane | C15H24

6-Methyl-2-methylene-6-(4-methyl-3-penten-1-yl)bicyclo[3.1.1]heptane

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID454962

More details:






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

6-Methyl-2-methylen-6-(4-methyl-3-penten-1-yl)bicyclo[3.1.1]heptan [German] [ACD/IUPAC Name]
6-Methyl-2-methylene-6-(4-methyl-3-penten-1-yl)bicyclo[3.1.1]heptane [ACD/IUPAC Name]
6-Méthyl-2-méthylène-6-(4-méthyl-3-pentén-1-yl)bicyclo[3.1.1]heptane [French] [ACD/IUPAC Name]
6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane
Bicyclo[3.1.1]heptane, 6-methyl-2-methylene-6-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
6895-56-3 [RN]
6-Methyl-2-methylene-6-(4-methyl-3-pentenyl)bicyclo[3.1.1]heptane-, [1R-(1α,5α,6β)]-
bergamotene
Bicyclo[3.1.1]heptane, 6-methyl-2-methylene-6-(4-methyl-3-pentenyl)-, [1R-(1α,5α,6β)]-
BICYCLO[3.1.1]HEPTANE,6-METHYL-2-METHYLENE-6-(4-METHYL-3-PENTENYL)-
  • Gas Chromatography
    • Retention Index (Kovats):

      1425 (estimated with error: 39) NIST Spectra mainlib_9221
      1475 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 130 C; CAS no: 55123212; Active phase: EC-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Szafranek, B.; Chrapkowska, K.; Pawinska, M.; Szafranek, J., Analysis of leaf surface sesquiterpenes in potato varieties, J. Agric. Food Chem., 53, 2005, 2817-2822.) NIST Spectra nist ri
      1485 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 150 C; CAS no: 55123212; Active phase: EC-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Szafranek, B.; Chrapkowska, K.; Pawinska, M.; Szafranek, J., Analysis of leaf surface sesquiterpenes in potato varieties, J. Agric. Food Chem., 53, 2005, 2817-2822.) NIST Spectra nist ri
      1419 (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: 55123212; 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
      1486 (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: 3 K/min; Start T: 60 C; End T: 200 C; CAS no: 55123212; Active phase: BP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Weissbecker B.; Van Loon J.J.A.; Posthumus M.A.; Bouwmeester H.J.; Dicke M., Identification of volatile potato sesquiterpenoids and their olfactory detection by the two-spotted stinkbug Perillus bioculatus, J. Chem. Ecol., 26(6), 2000, 1433-1445.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1480 (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: 55123212; 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 length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 80 C; End T: 270 C; CAS no: 55123212; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Ayoub, N.; Al-Azizi, M.; Konig, W.; Kubeczka, K.-H., Essential oils and a novel polyacetylene from Eryngium yuccifolium Michaux. (Apiaceae), Flavour Fragr. J., 21, 2006, 864-868.) NIST Spectra nist ri
      1490 (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: 55123212; 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 type: Capillary; CAS no: 55123212; 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.) NIST Spectra nist ri
      1471 (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: 2 K/min; Start T: 50 C; End T: 210 C; Start time: 5 min; CAS no: 55123212; Active phase: Methyl Silicone; Carrier gas: N2; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Tonzibo, Z.F.; Coffy, A.A.; Chalachat, J.C.; N'guessan, Y.T., Chemical composition of essential oils of Hoslundia opposita Vahl. from Ivory Coast., Flavour Fragr. J., 21, 2006, 789-791.) NIST Spectra nist ri
      1430 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 55123212; Active phase: OV-101; Data type: Normal alkane RI; Authors: Boyom, F.F.; Keumedjio, F.; Dongmo, P.M.J.; Ngadjui, B.T.; Zollo, A.; Menut, C.; Bessiere, J.M., Essential oils from Croton zambesicus Muell. Arg. growing in Cameroon, Flavour Fragr. J., 17, 2002, 215-217.) NIST Spectra nist ri
      1467 (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: 3 K/min; Start T: 50 C; End T: 320 C; CAS no: 55123212; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Asekun, O.T.; Ekundayo, O., Constituents of the leaf essential oil of Cedrela odorata L. from Nigeria, Flavour Fragr. J., 14, 1999, 390-392.) NIST Spectra nist ri
      1424 (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: 3 K/min; Start T: 40 C; End T: 220 C; End time: 5 min; Start time: 5 min; CAS no: 55123212; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Oberhofer, B.; Nikiforov, A.; Buchbauer, G.; Jirovetz, L.; Bicchi, C., Investigation of the alteration of the composition of various essential oils used in aroma lamp applications, Flavour Fragr. J., 14, 1999, 293-299.) NIST Spectra nist ri
      1438 (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: 8 K/min; Start T: 50 C; End T: 250 C; End time: 6 min; Start time: 1 min; CAS no: 55123212; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Sagrero-Nieves, L.; Bartley, J.P., Volatile components from the leaves of heterotheca inuloides Cass., Flavour Fragr. J., 11, 1996, 49-51.) NIST Spectra nist ri
      1427 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 2 min; CAS no: 55123212; Active phase: SE-30; Data type: Normal alkane RI; Authors: Ramaswami, S.K.; Briscese, P.; Gargiullo, R.J.; von Geldern, T., Sesquiterpene hydrocarbons: from mass confusion to orderly line-up, in Flavors and Fragrances: A World Perspective, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Proceedings of the 10th International Congress of Essential Oils, Fragrances, and Flavors, Washington, DC, 1986, 951-959., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 2 min; CAS no: 55123212; Active phase: SE-30; Data type: Normal alkane RI; Authors: Ramaswami, S.K.; Briscese, P.; Gargiullo, R.J.; von Geldern, T., Sesquiterpene hydrocarbons: from mass confusion to orderly line-up, in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Elsevier, New York, 1988, 951-980.) NIST Spectra nist ri
      1479 (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 =>3C/min =>240C 20C/min =>320C; CAS no: 55123212; Active phase: ZB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Piskorski R.; Hanus R.; Vasickova S.; Cvacka J.; Sobotnik J.; Svatos A.; Valterova I., Nitroalkenes and sesquiterpene hydrocarbons from the frontal gland of three Prorhinotermes termite species, J. Chem. Ecol., 33, 2007, 1787-1794.) NIST Spectra nist ri
      1484 (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: 220 C; CAS no: 55123212; Active phase: RTX-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Szafranek, B.; Chrapkowska, K.; Pawinska, M.; Szafranek, J., Analysis of leaf surface sesquiterpenes in potato varieties, J. Agric. Food Chem., 53, 2005, 2817-2822.) NIST Spectra nist ri
      1446 (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: 250 C; CAS no: 55123212; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Limberger, R.P.; Simoes-Pires, C.A.; Sobral, M.; Menut, C.; Bessiere, J.-M.; Henriques, A.T., Essential oils of six Gomidesia spp. from southern Brazil, Flavour Fragr. J., 18, 2003, 144-147.) NIST Spectra nist ri
      1436 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; CAS no: 55123212; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Phutdhawong, W.; Korth, J.; Buddhasukh, D.; Pyne, S.G., Volatile components from Cephalotaxus griffithii growing in northern Thailand, Flavour Fragr. J., 17, 2002, 153-155.) NIST Spectra nist ri
      1435 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 65 C; End T: 300 C; Start time: 2 min; CAS no: 55123212; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Elias, V.O.; Simoneit, B.R.T.; Cardoso, J.N., Analysis of volatile sesquiterpenoids in environmental and geological samples, J. Hi. Res. Chromatogr., 20, 1997, 305-309.) NIST Spectra nist ri
      1594 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 55123212; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suleimenov Y.M.; Atazhanova G.A.; Ozek T.; Demirci B.; Kulyyasov A.T.; Adekenov S.M.; Baser K.H.C., Essential oil composition of three species of Achillea from Kazakhstan, Chem. Nat. Compd. (Engl. Transl.), 37, 2006, 447-450, In original 381-384., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) => 4C/min => 220C(10min)=> 1C/min =>240C; CAS no: 55123212; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Duman, H.; Kartal, M.; Altun, L.; Demirci, B.; Baser, K.H.C., The essential oil of Stachys laetivirens Kotschy & Boiss. ex Rech. fil., endemic in Turkey, Flavour Fragr. J., 20, 2005, 48-50., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) => 4C/min =>220C =>(10min) =>1C/min =>240C; CAS no: 55123212; Active phase: HP-Innowax FSC; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Demirci, B.; Can Baser, K.H.; Aytac, Z.; Ekici, M.; Khan, S.I.; Jacob, M.R.; Wedge, D.E., Chemical Composition and Antifungal Activity of Salvia macrochlamys and Salvia recognita Essential Oils, J. Agric. Food Chem., 54, 2006, 6593-6597., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C (10min) =>1C/min =>240C; CAS no: 55123212; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Dekebo, A.; Dagne, E., Essential oils of some Boswellia spp., myrrh and opopanax, Flavour Fragr. J., 18, 2003, 153-156., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C (10min) =>1C/min =>240C; CAS no: 55123212; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tosun, A.; Kurkcuoglu, M.; Dogan, E.; Duman, H.; Baser, K.H.C., Essential oil composition of Seseli petraeum M. Bieb. and Seseli andronakii Woron. growing in Turkey, Flavour Fragr. J., 21, 2006, 257-259., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) => 1C/min =>240C; CAS no: 55123212; Active phase: HP Innowax FSP; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca N.; Demirci B.; Crockett S.L.; Baser K.H.C.; Wedge D.E., Chemical composition and antifungal activity of Arnica longifolia, Aster hesperius, and Chrysothamnus nauseosus essential oils, J. Agric. Food Chem., 55, 2007, 8430-8435., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 55123212; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca N.; Demirci B.; Baser K.H.C.; Mincsovics E.; Khan S.I.; Jacob M.R.; Wedge D.E., Characterization of volatile constituents of Scaligeria tripartita and studies on the antifungal activity against phytopathogenic fungi, J. Chromatogr. B, 850, 2007, 221-229., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min=>220C(10min)=>1C/min=>240C; CAS no: 55123212; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Demirci, B.; Kirimer, N.; Baser, K.H.C.; Bedir, E.; Khand, I.A.; Wedge, D.E., Gas chromatographic-mass spectrometric analysis of essential oils from Pimpinella aurea, Pimpinella corymbosa, Pimpinella peregrina and Pimpinella puberula gathered from Eastern and Southern Turkey, J. Chromatogr. A, 1097, 2005, 192-198., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min)=>4C/min =>220C(10min) => 1C/min =>240C; CAS no: 55123212; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, F.; Paper, D.H.; Franz, G.; Husnu Can Baser, K., Investigation of the origanum onites L. essential oil using the Chorioallantoic Membrane (CAM) assay, J. Agric. Food Chem., 52, 2004, 251-254., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min)=>4C/min=>220C(10min)=>1C/min =>240C; CAS no: 55123212; Active phase: HP-Innowax FSC; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Kirimer, N.; Can Baser, K.H., The composition of essential oils from two varieties of Sideritis erythrantha var. erythrantha and var. cedretorum, Turk. J. Chem., 25, 2001, 201-208., 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: 220 C; End time: 10 min; Start time: 10 min; CAS no: 55123212; Active phase: Innowax; Carrier gas: He; Data type: Normal alkane RI; Authors: Suleimenov, E.M.; Atazharova, G.A.; Demirchi, B.; Baser, K.H.C.; Adekenov, S.M., Essential oil composition of Artemisia Lercheana and A. Sieversiana of Kazakhstan flora, in Recent problems of development of new medicines of natural origin, Proceedings of symposium, St.Petersburg - Pushkin, 2003, 382-385., 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: 220 C; Start time: 10 min; CAS no: 55123212; Active phase: Innowax FSC; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lourens, A.C.U.; Reddy, D.; Baser, K.H.C.; Viljoen, A.M.; Van Vuuren, S.F., In vitro Biological Activity and Essential Oil Composition of Four Indigenous South Africal Helichrysum Species, J. Ethnopharmacol., 95, 2004, 253-258., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 55123212; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kaya, A.; Baser, K.H.C.; Tumen, G.; Koca, F., The essential oil of Acinos suaveolens (Sm.) G. Don fil. Acinos arvensis (Lam.) Dandy and Acinos rotundifolius Pers. growing wild in Turkey, Flavour Fragr. J., 14, 1999, 60-64., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 55123212; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kaya, A.; Baser, K.H.C.; Demirci, B.; Koca, F., The essential oil of Acinos alpinus (L.) Moench growing in Turkey, Flavour Fragr. J., 14, 1999, 55-59.) NIST Spectra nist ri
      1595 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C (10min) =>1C/min =>240C; CAS no: 55123212; Active phase: HP-Innowax FSC; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Demirci, B.; Ozek, T.; Kirimer, N.; Can Baser, K.H.; Bedir, E.; Khan, I.A.; Wedge, D.E., Gas chromatographic-mass spectrometric analysis of essential oils from Pimpinella species gathered from Central and Northern Turkey, J. Chromatogr. A, 1117, 2006, 194-205.) NIST Spectra nist ri
      1588 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; CAS no: 55123212; Active phase: TC-FFAP; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Kurose, K.; Yatagai, M., Components of the essential oils of Azadirachta indica A. Juss, Azadirachta siamensis Velton, and Azadirachta excelsa (Jack) Jacobs and their comparison, J. Wood Sci., 51, 2005, 185-188.) NIST Spectra nist ri
      1586 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 215 C; End time: 20 min; CAS no: 55123212; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.325 um; Data type: Normal alkane RI; Authors: Kasali, A.A.; Winterhalter, P.; Adio, A.M.; Knapp, H.; Bonnlander, B., Chromenes in Ageratum conyzoides L., Flavour Fragr. J., 17, 2002, 247-250., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 2 min; CAS no: 55123212; Active phase: Supelcowax-10; Carrier gas: He; Data type: Normal alkane RI; Authors: Ramaswami, S.K.; Briscese, P.; Gargiullo, R.J.; von Geldern, T., Sesquiterpene hydrocarbons: from mass confusion to orderly line-up, in Flavors and Fragrances: A World Perspective, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Proceedings of the 10th International Congress of Essential Oils, Fragrances, and Flavors, Washington, DC, 1986, 951-959., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 2 min; CAS no: 55123212; Active phase: Supelcowax-10; Data type: Normal alkane RI; Authors: Ramaswami, S.K.; Briscese, P.; Gargiullo, R.J.; von Geldern, T., Sesquiterpene hydrocarbons: from mass confusion to orderly line-up, in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Elsevier, New York, 1988, 951-980.) NIST Spectra nist ri
      1593 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; CAS no: 55123212; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tu, N.T.M.; Thanh, L.X.; Une, A.; Ukeda, H.; Sawamura, M., Volatile constituents of Vietnamese pummelo, orange, tangerine and lime peel oils, Flavour Fragr. J., 17, 2002, 169-174.) NIST Spectra nist ri
      1591 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 6 min; Start time: 1 min; CAS no: 55123212; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Sagrero-Nieves, L.; Bartley, J.P., Volatile components from the leaves of heterotheca inuloides Cass., Flavour Fragr. J., 11, 1996, 49-51.) NIST Spectra nist ri
    • Retention Index (Linear):

      1479 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 55123212; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini J.; Costa J.; Bernardini A.F., Analysis of the essential oil from the roots of Eupatorium cannabinum subsp corsicum (L.) by GC, GC-MS and C-13-NMR, Phytochem. Anal., 18, 2007, 235-244., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 55123212; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini, J.; Costa, J.; Bernardini, A., Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry, J. Chromatogr. A, 1076, 2005, 170-178., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 55123212; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini, J.; Muselli, A.; Bernardini, A.-F.; Bighelli, A.; Casanova, J.; Costa, J., Thymol derivatives from essential oil of Doronicum corsicum L., Flavour Fragr. J., 22, 2007, 479-487.) NIST Spectra nist ri
      1476 (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: 55123212; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boti J.B.; Koukoua G.; N'Guessan T.Y.; Muselli A.; Bernardini A.F.; Casanova J., Composition of the leaf, stem bark and root bark oils of Isolona cooperi investigated by GC (retention index), GC-MS and C-13-NMR spectroscopy, Phytochem. Anal., 16(5), 2005, 357-363.) NIST Spectra nist ri
      1439 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 5 C; End T: 250 C; End time: 30 min; Start time: 5 min; CAS no: 55123212; Active phase: BP-1; Carrier gas: He; Data type: Linear RI; Authors: Sinyinda, S.; Gramshaw, J.W., Volatiles of avocado fruit, Food Chem., 62(4), 1998, 483-487.) NIST Spectra nist ri
      1438 (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: 4 K/min; Start T: 70 C; End T: 200 C; Start time: 5 min; CAS no: 55123212; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.20 um; Data type: Linear RI; Authors: Stashenko, E.; Wiame, H.; Dassy, S.; Martinez, J.R.; Shibamoto, T., Catalytic transformation of copaiba (Copaifera officinalis) oil over zeolite ZSM-5, J. Hi. Res. Chromatogr., 18, 1995, 54-58.) NIST Spectra nist ri
      1433 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; CAS no: 55123212; Active phase: Equity-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Belsito E.L.; Carbone C.; Di Gioia M.L.; Leggio A.; Liguoiri A.; Perri F.; Siciliano C.; Viscomi M.C., Comparison of the volatile constituents in cold-pressed bergamot oil and a volatile oil isolated by vacuum distillation, J. Agric. Food Chem., 55, 2007, 7847-7851.) NIST Spectra nist ri
      1436 (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: 55123212; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nogueira, P.C.L.; Bittrich, V.; Shepherd, G.J.; Lopes, A.V.; Marsaioli, A.J., The ecological and taxonomic importance of flower volatiles of Clusia species (Guttiferae), Phytochemistry, 56, 2001, 443-452.) NIST Spectra nist ri
      1586 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 180 C; Start time: 5 min; CAS no: 55123212; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.20 um; Data type: Linear RI; Authors: Stashenko, E.; Wiame, H.; Dassy, S.; Martinez, J.R.; Shibamoto, T., Catalytic transformation of copaiba (Copaifera officinalis) oil over zeolite ZSM-5, J. Hi. Res. Chromatogr., 18, 1995, 54-58.) 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: 260.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.8±0.8 kJ/mol
Flash Point: 100.8±13.0 °C
Index of Refraction: 1.495
Molar Refractivity: 66.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 22848.17
ACD/KOC (pH 5.5): 45882.98
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 22848.17
ACD/KOC (pH 7.4): 45882.98
Polar Surface Area: 0 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 29.7±5.0 dyne/cm
Molar Volume: 228.5±5.0 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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0366  (Modified Grain method)
    Subcooled liquid VP: 0.0426 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):  0.02557
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.849E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  1.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4663
   Biowin2 (Non-Linear Model)     :   0.1657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3745
   Biowin6 (MITI Non-Linear Model):   0.1792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1866
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8889
     BioHC Half-Life (days)     :  77.4368

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.68 Pa (0.0426 mm Hg)
  Log Koa (Koawin est  ): 5.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E-007 
       Octanol/air (Koa) model:  3.8E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.91E-005 
       Mackay model           :  4.23E-005 
       Octanol/air (Koa) model:  3.04E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.0913 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.32E+004
      Log Koc:  4.365 

 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 = 4.416 (BCF = 2.605e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.69 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.46  hours
    Half-Life from Model Lake :      135.8  hours   (5.658 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.36  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    68.08  percent
    Total to Air:               29.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.011           0.46         1000       
   Water     2.49            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.2            8.1e+003     0          
     Persistence Time: 2.53e+003 hr




                    

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