ChemSpider 2D Image | b-Pinone | C9H14O

b-Pinone

  • Molecular FormulaC9H14O
  • Average mass138.207 Da
  • Monoisotopic mass138.104462 Da
  • ChemSpider ID30341

More details:






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

246-520-3 [EINECS]
24903-95-5 [RN]
2-Norpinanone, 6,6-dimethyl-
6,6-Dimethylbicyclo(3.1.1)heptan-2-one
6,6-Dimethylbicyclo[3.1.1]heptan-2-on [German] [ACD/IUPAC Name]
6,6-Dimethylbicyclo[3.1.1]heptan-2-one [ACD/IUPAC Name]
6,6-Diméthylbicyclo[3.1.1]heptan-2-one [French] [ACD/IUPAC Name]
Bicyclo(3.1.1)heptan-2-one, 6,6-dimethyl-
Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl- [ACD/Index Name]
b-Pinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 135004 [DBID]
NSC135004 [DBID]
NSC250997 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1047 (estimated with error: 57) NIST Spectra mainlib_107036, mainlib_108460, replib_108960
      1117 (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: 220 C; Start time: 3 min; CAS no: 24903955; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Mevy, J.P.; Bessiere, J.M.; Rabier, J.; Dherbomez, M.; Ruzzier, M.; Millogo, J.; Viano, J., Composition and antimicrobial activities of the essential oil of Triumfetta rhomboidea Jacq., Flavour Fragr. J., 21, 2006, 80-83.) NIST Spectra nist ri
      1138 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 60C(5min) =>3C/min =>100C=>1C/min =>160C =>10C/min =>240C(10min); CAS no: 24903955; Active phase: HP-5; Carrier gas: He; Data type: Kovats RI; Authors: de Marchese, M.J.A.; de Heluani, C.S.; Catalan, C.A.N.; Griffin, C.A.; Vaughn, J.B., Jr.; Herz, W., Incisol, an alcohol with a novel sesquiterpene skeleton from Xenophyllum incisum, Biochem. Syst. Ecol., 35, 2007, 169-175., 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; CAS no: 24903955; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Lucero, M.E.; Fredrickson, E.L.; Estell, R.E.; Morrison, A.A.; Richman, D.B., Volatile Composition of Gutierrezia sarothrae (Broom Snakeweed) as Determined by Steam Distillation and Solid Phase Microextraction, J. Essent. Oil Res., 18, 2006, 121-125.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1103 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.317 mm; Column length: 15 m; Column type: Capillary; Description: 50C(4min)=> 4C/min=>90C=> 10C/min=> 300C(10min); CAS no: 24903955; Active phase: OV-1; Carrier gas: He; Data type: Normal alkane RI; Authors: El-Shazly, A.M.; Hussein, K.T., Chemical analysis and biological activities of the essential oil of Teucrium leucocladum Boiss. (Lamiaceae), Biochem. Syst. Ecol., 32, 2004, 665-674.) NIST Spectra nist ri
      1095 (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: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 24903955; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fekam Boyom, F.; Ngouana, V.; Amvam Zollo, P.H.; Menut, C.; Bessiere, J.M.; Gut, J.; Rosenthal, P.J., Composition and anti-plasmodial activities of essential oils from some Cameroonian medicinal plants, Phytochemistry, 64, 2003, 1269-1275.) NIST Spectra nist ri
      1135 (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: 24903955; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 24, 2008, 75-82., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; End time: 40 min; Start time: 10 min; CAS no: 24903955; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.A.; Marbot, R.; Fuentes, V., Characterization of volatiles in Bullock's heart (Annona reticulata L.) fruit cultivars from Cuba, J. Agric. Food Chem., 51, 2003, 3836-3839.) NIST Spectra nist ri
      1139 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ 3 0C/min -> 250 0C (1 min) ^ 10 0C/min -> 300 0C (5 min); CAS no: 24903955; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 24, 2008, 75-82.) NIST Spectra nist ri
      1136 (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 (10 min) ^ 3 oC/min -> 200 0C ^ 2 0C/min -> 220 0C; CAS no: 24903955; Active phase: HP-5 MS; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Setzer, W.N.; Stokes, S.L.; Penton, A.F.; Takaku, S.; Haber, W.A.; Hansell, E.; Caffrey, C.R.; McKerrow, J.H., Cruzain inhibitory activity of leaf essential oils of neotropical Lauraceae and essential oil components, Natural Product Communications, 2(12), 2007, 1203-1210., 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: 70 C; End T: 280 C; Start time: 4 min; CAS no: 24903955; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.A.; Marbot, R.; Payo, A.; Chao, D.; Herrera, P., Aromatic Plants from Western Cuba VII. Composition of the Leaf Oil of Psidium wrightii KRug et Urb., Lantana involucrata L., Cinnamonum montanum (Sw.) Berchtold et J. Persl. and Caesalpinia violacea (Mill.) Standley, J. Essent. Oil. Res., 18, 2006, 170-174.) NIST Spectra nist ri
      1137 (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: 24903955; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kobaisy, M.; Tellez, M.R.; Dayan, F.E.; Duke, S.O., Phytotoxicity and volatile constituents from leaves of Callicarpa japonica Thunb., Phytochemistry, 61, 2002, 37-40., 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: 24903955; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Canel, C.; Rimando, A.M.; Duke, S.O., Differential accumulation of isoprenoids in glanded and glandless Artemisia annua L, Phytochemistry, 52, 1999, 1035-1040., 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: 24903955; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Dayan, F.E.; Schrader, K.K.; Wedge, D.E.; Duke, S.O., Composition and some biological activities of the essential oils of Callicarpa Americana (L.), J. Agric. Food Chem., 48, 2000, 3008-3012., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 24903955; 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., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 24903955; Active phase: SPB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Stojanovic, G.; Palic, I.; Ursic-Jankovic, J., Composition and antimicrobial activity of the essential oil of Micromeria cristata and Micromeria juliana, Flavour Fragr. J., 21, 2006, 77-79.) NIST Spectra nist ri
      1133 (Program type: Ramp; Column cl... (show more) ass: Semi-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: 240 C; End time: 7 min; CAS no: 24903955; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Duarte, M.C.T.; Figueira, G.M.; Sartoratto, A.; Rehder, V.L.G.; Delarmelina, C., Anti-Candida activity of Brazilian medicinal plants, J. Ethnopharmacol., 97, 2005, 305-311., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 24903955; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Mahmout, Y.; Bessiere, J.-M.; Dolmazon, R., Constituents of the essential oil of Cyperus maculatus Boeck, J. Essent. Oil Res., 14(4), 2002, 263-265.) NIST Spectra nist ri
      1145 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 30 min; CAS no: 24903955; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Gauvin, A.; Ravaomanarivo, H.; Smadja, J., Comparative analysis by gas chromatography?mass spectrometry of the essential oils from bark and leaves of Cedrelopsis grevei Baill, an aromatic and medicinal plant from Madagascar, J. Chromatogr. A, 1029, 2004, 279-282.) NIST Spectra nist ri
      1120 (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: 230 C; End time: 10 min; Start time: 2 min; CAS no: 24903955; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Li, R.; Jiang, Z.-T., Chemical composition of the essential oil of Cuminum cyminum L. from China, Flavour Fragr. J., 19, 2004, 311-313.) NIST Spectra nist ri
      1594 (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: 24903955; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chyau, C.-C.; Tsai, S.-Y.; Yang, J.-H.; Weng, C.-C.; Han, C.-M.; Shih, C.-C.; Mau, J.-L., The essential oil of Glossogyne tenuifolia, Food Chem., 100, 2007, 808-812.) NIST Spectra nist ri
      1601 (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: 24903955; 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: 24903955; Active phase: HP-Innowax FSC; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci B.; Baser K.H.C.; Tabanca N.; Wedge D.E., Characterization of volatile constituents of Haplopappus greenei and studies on the antifungal activity against phytopathogens, J. Agric. Food Chem., 54, 2006, 3146-3150.) NIST Spectra nist ri
      1556 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 40 min; CAS no: 24903955; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Gauvin, A.; Ravaomanarivo, H.; Smadja, J., Comparative analysis by gas chromatography?mass spectrometry of the essential oils from bark and leaves of Cedrelopsis grevei Baill, an aromatic and medicinal plant from Madagascar, J. Chromatogr. A, 1029, 2004, 279-282.) NIST Spectra nist ri
      1545 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; CAS no: 24903955; Active phase: CP-Wax 52CB; Data type: Normal alkane RI; Authors: Vernin, G., Volatile constituents of the essential oil of Santolina chamaecyparissus L., J. Essent. Oil Res., 3, 1991, 49-53.) NIST Spectra nist ri
    • Retention Index (Linear):

      1108 (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: 24903955; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gonny, M.; Cavaleiro, C.; Salgueiro, L.; Casanova, J., Analysis of Juniperus communis subsp. alpina needle, berry, wood and root oils by combination of GC, GC/MS and 13C-NMR, Flavour Fragr. J., 21, 2006, 99-106., 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: 60 C; End T: 220 C; End time: 20 min; CAS no: 24903955; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bousmaha, L.; Boti, J.B.; Bekkara, F.A.; Castola, V.; Casanova, J., Infraspecific chemical variability of the essential oil of Lavandula dentata L. from Algeria, Flavour Fragr. J., 21, 2006, 368-372.) NIST Spectra nist ri
      1129 (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: 5 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 24903955; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Radulovic, N.; Lazarevic, J.; Stojanovic, G.; Palic, R., Chemotaxonomically significant 2-ethyl substituted fatty acids from Stachys milanii Petrovic (Lamiaceae), Biochem. Syst. Ecol., 34, 2006, 341-344.) NIST Spectra nist ri
      1111 (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: 220 C; End time: 20 min; CAS no: 24903955; Active phase: RTX-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cozzani, S.; Muselli, A.; Desjobert, J.-M.; Bernardini, A.-F.; Tomi, F.; Casanova, J., Chemical composition of essential oil of Teucrium polium subsp. capitatum (L.) from Corsica, Flavour Fragr. J., 20, 2005, 436-441.) NIST Spectra nist ri
      1105 (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: 24903955; 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
      1087 (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: 200 C; End time: 20 min; Start time: 1 min; CAS no: 24903955; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Bicchi, C.; Rubiolo, P.; Camargo, E.E.S.; Vilegas, W.; Gracioso, J.S.; Brito, A.R.M.S., Components of Turnera diffusa Willd. var. afrodisiaca (Ward) Urb. essential oil, Flavour Fragr. J., 18, 2003, 59-61.) NIST Spectra nist ri
      1110 (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: 45 min; CAS no: 24903955; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cavalli, J.-F.; Tomi, F.; Bernardini, A.-F.; Casanova, J., Composition and chemical variability of the bark oil of Cedrelopsis grevei H. Baillon from Madagascar, Flavour Fragr. J., 18, 2003, 532-538.) NIST Spectra nist ri
      1102 (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: 60 C; End T: 280 C; Start time: 6 min; CAS no: 24903955; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Quert, R.; Garcia, H., Study of essential oils of Eucalyptus resinifera Smith, E. tereticornis Smith and Corymbia maculata (Hook.) K.D. Hill & L.A.S. Johnson, grown in Cuba, Flavour Fragr. J., 17, 2002, 1-4.) NIST Spectra nist ri
      1139 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 20 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 15 min; Start time: 4 min; CAS no: 24903955; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kallio, M.; Jussila, M.; Rissanen, T.; Anttila, P.; Hartonen, K.; Reissell, A.; Vreuls, R.; Adahchour, M.; Hyotylainen, T., Comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry in the identification of organic compounds in atmospheric aerosols from coniferous forest, J. Chromatogr. A, 1125, 2006, 234-243.) NIST Spectra nist ri
      1131 (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: 260 C; Start time: 5 min; CAS no: 24903955; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alma, M.H.; Nitz, S.; Kollmannsberger, H.; Digrak, M.; Efe, F.T.; Yilmaz, N., Chemical composition and antimicrobial activity of the essential oils from the gum of Turkish Pistachio (Pistacia vera L.), J. Agric. Food Chem., 52, 2004, 3911-3914.) NIST Spectra nist ri
      1137 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 24903955; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Papandreou, V.; Magiatis, P.; Chinou, I.; Kalpoutzakis, E.; Skaltsounis, A.-L.; Tsarbopoulos, A., Volatiles with antimicrobial activity from the roots of Greek Paeonia taxa, J. Ethnopharmacol., 81, 2002, 101-104.) NIST Spectra nist ri
      1103 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 8 min; CAS no: 24903955; Active phase: CP Sil 8 CB; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yassaa, N.; Meklati, B.Y.; Cecinato, A., Evaluation of monoterpenic biogenic volatile organic compounds in ambient air around Eucalyptus globulus, Pinus halepensis and Cedrus atlantica trees growing in Algiers city area by chiral and achiral capillary gas chromatography, Atmos. Environ., 34, 2000, 2809-2816.) NIST Spectra nist ri
      1577 (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: 24903955; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gonny, M.; Cavaleiro, C.; Salgueiro, L.; Casanova, J., Analysis of Juniperus communis subsp. alpina needle, berry, wood and root oils by combination of GC, GC/MS and 13C-NMR, Flavour Fragr. J., 21, 2006, 99-106., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 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: 24903955; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bousmaha, L.; Boti, J.B.; Bekkara, F.A.; Castola, V.; Casanova, J., Infraspecific chemical variability of the essential oil of Lavandula dentata L. from Algeria, Flavour Fragr. J., 21, 2006, 368-372.) NIST Spectra nist ri
      1562 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 24903955; Active phase: RTX-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cozzani, S.; Muselli, A.; Desjobert, J.-M.; Bernardini, A.-F.; Tomi, F.; Casanova, J., Chemical composition of essential oil of Teucrium polium subsp. capitatum (L.) from Corsica, Flavour Fragr. J., 20, 2005, 436-441.) NIST Spectra nist ri
      1548 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; End time: 20 min; Start time: 1 min; CAS no: 24903955; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Bicchi, C.; Rubiolo, P.; Camargo, E.E.S.; Vilegas, W.; Gracioso, J.S.; Brito, A.R.M.S., Components of Turnera diffusa Willd. var. afrodisiaca (Ward) Urb. essential oil, Flavour Fragr. J., 18, 2003, 59-61.) NIST Spectra nist ri
      1565 (Program type: Ramp; Column cl... (show more) ass: Standard 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: 45 min; CAS no: 24903955; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cavalli, J.-F.; Tomi, F.; Bernardini, A.-F.; Casanova, J., Composition and chemical variability of the bark oil of Cedrelopsis grevei H. Baillon from Madagascar, Flavour Fragr. J., 18, 2003, 532-538.) NIST Spectra nist ri
      1566 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 24903955; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Quert, R.; Garcia, H., Study of essential oils of Eucalyptus resinifera Smith, E. tereticornis Smith and Corymbia maculata (Hook.) K.D. Hill & L.A.S. Johnson, grown in Cuba, Flavour Fragr. J., 17, 2002, 1-4.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 196.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 65.5±10.7 °C
Index of Refraction: 1.480
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.05
ACD/KOC (pH 5.5): 388.10
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.05
ACD/KOC (pH 7.4): 388.10
Polar Surface Area: 17 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 140.1±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.673  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  522
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1503.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-005  atm-m3/mole
   Group Method:   9.30E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.345E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -2.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5046
   Biowin2 (Non-Linear Model)     :   0.2441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5712
   Biowin6 (MITI Non-Linear Model):   0.5641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3303
 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):  82.1 Pa (0.616 mm Hg)
  Log Koa (Koawin est  ): 5.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-008 
       Octanol/air (Koa) model:  4.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-006 
       Mackay model           :  2.92E-006 
       Octanol/air (Koa) model:  3.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5583 E-12 cm3/molecule-sec
      Half-Life =     1.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.12E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.06
      Log Koc:  1.833 

 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 = 1.295 (BCF = 19.73)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      75.21  hours   (3.134 days)
    Half-Life from Model Lake :      919.1  hours   (38.29 days)

 Removal In Wastewater Treatment:
    Total removal:               3.88  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.26  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.789           17.7         1000       
   Water     21.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.212           8.1e+003     0          
     Persistence Time: 932 hr




                    

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