ChemSpider 2D Image | UNII:I8JL13M20M | C12H20O2

UNII:I8JL13M20M

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID96486

More details:






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

1,3,3-Trimethylbicyclo(2.2.1)heptan-2-yl acetate
1,3,3-Trimethylbicyclo[2.2.1]hept-2-yl acetate [ACD/IUPAC Name]
1,3,3-Trimethylbicyclo[2.2.1]hept-2-yl-acetat [German] [ACD/IUPAC Name]
13851-11-1 [RN]
2-Norbornanol, 1,3,3-trimethyl-, acetate
Acétate de 1,3,3-triméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethyl-, acetate
Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethyl-, acetate, endo-
Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, acetate [ACD/Index Name]
UNII:I8JL13M20M
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 404295 [DBID]
NSC404295 [DBID]
W339008_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1277 (estimated with error: 47) NIST Spectra mainlib_77573, mainlib_133404, replib_141163, replib_109741, replib_204395
      1207 (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: 230 C; CAS no: 13851111; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Kovats RI; Authors: Ogunwande, I.A.; Olawore, N.O.; Adeleke, K.A.; Ekundayo, O.; Konig, W.A., Rare terpenoid esters from Hyparrhenia rufa (Nees) Stapf. growing wild in Nigeria, Flavour Fragr. J., 19, 2004, 239-243.) NIST Spectra nist ri
      1205 (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: 230 C; CAS no: 13851111; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Kovats RI; Authors: Ogunwande, I.A.; Olawore, N.O.; Kasali, A.A.; Konig, W.A., Chemical composition of the leaf volatile oils of Callitris intratropica R.T. Baker & H.G. Smith from Nigeria, Flavour Fragr. J., 18, 2003, 387-389.) NIST Spectra nist ri
      1214 (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: 60 C; End T: 220 C; End time: 15 min; CAS no: 13851111; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Srivastava, S.K.; Syamasunder, K.V., The essential oil of 'greater galangal' [Alpinia galanga (L.) Willd.] from the lower Himalayan region of India, Flavour Fragr. J., 17, 2002, 358-360.) NIST Spectra nist ri
      1223 (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: 13851111; 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
    • Retention Index (Normal Alkane):

      1204 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 300 C; CAS no: 13851111; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baran, S.; von Reuss, S.H.; Konig, W.A.; Kalemba, D., Composition of the essential oil of Abies koreana Wils., Flavour Fragr. J., 22, 2007, 78-83.) NIST Spectra nist ri
      1201 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>3C/min =>175C =>15C/min =>300C (10min); CAS no: 13851111; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Figueiredo A.C.; Barroso J.G.; Pedro L.G.; Fontinha S.S.; Sim-Sim M.; Sergio C.; Luis L.; Scheffers J.J.C., Asterella africana (Mont.) A. Evans grown on Madeira and in mainland Portugal: morphological data and composition of the essential oil, Flavour Fragr. J., 21, 2006, 534-538.) NIST Spectra nist ri
      1198 (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: 2.5 K/min; Start T: 50 C; End T: 265 C; End time: 20 min; Start time: 1 min; CAS no: 13851111; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Iranshahi, M.; Amin, G.; Sourmaghi, M.S.; Shafiee, A.; Hadjiakhoondi, A., Sulphur-containing compounds in the essential oil of the root of Ferula persica Willd. var. persica, Flavour Fragr. J., 21, 2006, 260-261.) NIST Spectra nist ri
      1199 (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: 50 C; End T: 250 C; End time: 10 min; Start time: 1 min; CAS no: 13851111; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, K.C.; Sivasothy, Y.; Boey, P.L., Essential oil of Elettariopsis elan C.K. Lim, Flavour Fragr. J., 21, 2006, 562-564.) NIST Spectra nist ri
      1220 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 13851111; Active phase: HP-5MS; Data type: Normal alkane RI; Authors: Petrakis, P.V.; Roussis, V.; Papadimitriou, D.; Vagias, C.; Tsitsimpikou, C., The effect of terpenoid extracts from 15 pine species on the feeding behavioural sequence of the late instars of the pine processionary caterpillar Thaumetopoea pityocampa, Behav. Processes, 69, 2005, 303-322., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 13851111; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Rousis, V.; Papadogianni, K.; Vagias, C.; Harvala, C.; Petrakis, P.V.; Ortiz, A., Volatile constituents of three Pinus species grown in Greece, J. Essent. Oil Res., 13(2), 2001, 118-121., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 13851111; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 13851111; 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
      1211 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 270 C; CAS no: 13851111; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mirza, M.; Nik, Z.B.; Dini, M., Chemical composition of the essential oils of astrodaucus orientalis (L.) Drude leaves and seeds, Flavour Fragr. J., 18, 2003, 205-206.) NIST Spectra nist ri
      1203 (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: 230 C; CAS no: 13851111; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Oyedeji, A.O.; Olawore, O.N.; Ekundayo, O.; Koenig, W.A., Volatile leaf oil constituents of three Eucalyptus species from Nigeria, Flavour Fragr. J., 14, 1999, 241-244.) NIST Spectra nist ri
      1212 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 13851111; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.39 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
      1209 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 13851111; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M., Identification of some ester compounds in bourbon vanilla beans, Lebensm. Wiss. Technol., 30(4), 1997, 429-431.) NIST Spectra nist ri
      1240 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 1 min; Start time: 1 min; CAS no: 13851111; Active phase: HP-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bousaada, O.; Ammar, S.; Saidana, D.; Chriaa, J.; Chraif, I.; Daami, M.; Helal, A.N.; Mighri, Z., Chemical composition and antimicrobial activity of volatile components from capitula and aerial parts of Rhaponticum acaule DC growing wild in Tunisia, Microbiol. Res., 163, 2008, 87-95.) NIST Spectra nist ri
      1219 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 1 min; Start time: 1 min; CAS no: 13851111; Active phase: HP-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Saidana, D.; Mahjoub, M.A.; Boussaada, O.; Chriaa, J.; Cheraif, I.; Daami, M.; Mighri, Z.; Helal, A.N., Chemical composition and antimicrobial activity of volatile compounds of Tamarix boveana (Tamaricaceae), Microbiol. Res., 163, 2008, 445-455.) NIST Spectra nist ri
      1230 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 9 K/min; Start T: 50 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 13851111; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Abdelwahed, A.; Hayder, N.; Kilani, S.; Mahmoud, A.; Chibani, J.; Hammami, M.; Chekir-Ghedira, L.; Ghedira, K., Chemical composition and antimicrobial activity of essential oils from Tunisian Pituranthos tortuosus (Coss.) Maire, Flavour Fragr. J., 21, 2006, 129-133.) NIST Spectra nist ri
      1232 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 9 K/min; Start T: 50 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 13851111; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Abdelwahed, A.; Hayder, N.; Kilani, S.; Mahmoud, A.; Chibani, J.; Hammami, M.; Chekir-Ghedira, L.; Ghedira, K., Chemical composition and antimicrobial activity of essential oils from Tunisian Pituranthos tortuosus (Coss.) Maire, Flavour Fragr. J., 21, 2006, 129-133.) NIST Spectra nist ri
      1253 (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(4min) =>1C/min =>64C =>2.5C/min =>155C =>5C/min => 250C; CAS no: 13851111; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Martinez, R.M.; Goodner, K.L.; Baldwin, E.A.; Sotomayor, J.A., Seasonal variation of Thymus hyemalis Lange and Spanish Thymus vulgaris L. essential oils composition, Ind. Crops Prod., 24, 2006, 253-263.) NIST Spectra nist ri
      1216 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 60C(8min) => 3C/min =>180C =>20C/min => 250C (10min); CAS no: 13851111; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.42 um; Data type: Normal alkane RI; Authors: Lorenzo, D.; Loayza, I.; Dellacassa, E., Composition and chiral characterization of the essential oil of Buddleja tucumanensis from Bolivia, Flavour Fragr. J., 21, 2006, 95-98.) NIST Spectra nist ri
      1225 (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: 13851111; 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
      1226 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min)=>9C/min =>130C=> 2C/min =>230C; CAS no: 13851111; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hamm, S.; Bleton, J.; Tchapla, A., Headspace solid phase microextraction for screening for the presence of resins in Egyptian archaeological samples, J. Sep. Sci., 27, 2004, 235-243.) NIST Spectra nist ri
      1221 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 13851111; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lo Cantore, P.; Iacobellis, N.S.; de Marco, A.; Capasso, F.; Senatore, F., Antibacterial activity of Coriandrum sativum L. and Foeniculum vulgare Miller Var. vulgare (Miller) essential oils, J. Agric. Food Chem., 52, 2004, 7862-7866.) NIST Spectra nist ri
      1223 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 13851111; Active phase: DB-5; Data type: Normal alkane RI; Authors: Petrakis, P.V.; Tsitsimpikou, C.; Tzakou, O.; Couladis, M.; Vagias, C.; Roussis, V., Needle volatiles from five Pinus species growing in Greece, Flavour Fragr. J., 16, 2001, 249-252.) NIST Spectra nist ri
      1476 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 1 min; Start time: 1 min; CAS no: 13851111; Active phase: HP-Innowax; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bousaada, O.; Ammar, S.; Saidana, D.; Chriaa, J.; Chraif, I.; Daami, M.; Helal, A.N.; Mighri, Z., Chemical composition and antimicrobial activity of volatile components from capitula and aerial parts of Rhaponticum acaule DC growing wild in Tunisia, Microbiol. Res., 163, 2008, 87-95.) NIST Spectra nist ri
      1426 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C(8min) => 3C/min =>180C =>20C/min => 230C (10min); CAS no: 13851111; Active phase: Carbowax 20M; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lorenzo, D.; Loayza, I.; Dellacassa, E., Composition and chiral characterization of the essential oil of Buddleja tucumanensis from Bolivia, Flavour Fragr. J., 21, 2006, 95-98.) NIST Spectra nist ri
      1465 (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: 250 C; End time: 10 min; Start time: 1 min; CAS no: 13851111; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, K.C.; Sivasothy, Y.; Boey, P.L., Essential oil of Elettariopsis elan C.K. Lim, Flavour Fragr. J., 21, 2006, 562-564.) NIST Spectra nist ri
      1473 (Program type: Ramp; Column cl... (show more) ass: Standard 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: 13851111; Active phase: Stabilwax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Buchbauer, G.; Ngassoum, M.B.; Parmentier, M., Chemical composition and olfactory characterization of essential oils of fruits and seeds of African pear (Dacryodes edulis (G. Don) H. J. Lam) from Cameroon, Flavour Fragr. J., 20, 2005, 215-218., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 13851111; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 13851111; 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
      1443 (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: 13851111; 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
      1482 (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: 13851111; 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.) NIST Spectra nist ri
      1481 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; CAS no: 13851111; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
      1458 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 13851111; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M., Identification of some ester compounds in bourbon vanilla beans, Lebensm. Wiss. Technol., 30(4), 1997, 429-431.) NIST Spectra nist ri
    • Retention Index (Linear):

      1207 (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: 13851111; 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., Chemical variability of the essential oil of Helichrysum faradifani Sc. Ell. from Madagascar, Flavour Fragr. J., 21, 2006, 111-114.) NIST Spectra nist ri
      1208 (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: 13851111; 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: 0.22 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: 13851111; 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., 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: 13851111; 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
      1220 (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: 220 C; End time: 5 min; Start time: 1 min; CAS no: 13851111; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rubiolo P.; Matteodo M.; Riccio G.; Ballero M.; Christen P.; Fleury-Souverain S.; Veuthey J.L.; Bicchi C., Analytical discrimination of poisonous and nonpoisonous chemotypes of giant fennel (Ferula communis L.) through their biologically active and volatile fractions, J. Agric. Food Chem., 54, 2006, 7556-7563.) NIST Spectra nist ri
      1206 (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: 13851111; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ferrari, B.; Tomi, F.; Casanova, J., Composition and chemical variability of Ferula communis essential oil from Corsica, Flavour Fragr. J., 20, 2005, 180-185.) NIST Spectra nist ri
      1210 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 70C(3min) =>4C/min =>120C =>8C/min =>250C; CAS no: 13851111; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Diaz-Maroto, M.C.; Sanchez Palomo, E.; Castro, L.; Gonzalez Vinas, M.A.; Perez-Coello, M.S., Changes produced in the aroma compounds and structural integrity of basil (Ocimum basilicum L) during drying, J. Sci. Food Agric., 84, 2004, 2070-2076.) NIST Spectra nist ri
      1209 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 13851111; Active phase: BP-1; Data type: Linear RI; Authors: Filippini, M.-H.; Tomi, F.; Casanova, J., Composition of the leaf oil of Ferula arrigonii Bocchieri, Flavour Fragr. J., 15, 2000, 195-198.) NIST Spectra nist ri
      1228 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(4min) =>10C/min =>200C(0.5min) => 20C/min => 260C(5min); CAS no: 13851111; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perez, R.A.; Navarro, T.; de Lorenzo, C., HS-SPME analysis of the volatile compounds from spices as a source of flavour in 'Campo Real' table olive preparations, Flavour Fragr. J., 22, 2007, 265-273.) NIST Spectra nist ri
      1217 (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: 3 K/min; Start T: 60 C; End T: 240 C; End time: 5 min; Start time: 3 min; CAS no: 13851111; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dob, T.; Dahmane, D.; Chelghoum, C., Essential oil composition of Juniperus oxycedrus growing in Algeria, Pharm. Biol., 44, 2006, 1-6.) NIST Spectra nist ri
      1233 (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: 13851111; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Guerrini, A.; Sacchetti, G.; Muzzoli, M.; Rueda, G.M.; Medici, A.; Besco, E.; Bruni, R., Composition of the Volatile Fraction of Ocotea bofo Kunth (Lauraceae) Calyces by GC-MS and NMR Fingerprinting and Its Antimicrobial and Antioxidant Activity, J. Agric. Food Chem., 54, 2006, 7778-7788.) NIST Spectra nist ri
      1221 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 45 C (6 min) ^ 3 C/min -> 111 0C ^ 2 C/min -> 160 C ^ 3 C/min -> 300 C (15 min); CAS no: 13851111; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.40 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591.) NIST Spectra nist ri
      1460 (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: 13851111; 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., Chemical variability of the essential oil of Helichrysum faradifani Sc. Ell. from Madagascar, Flavour Fragr. J., 21, 2006, 111-114.) NIST Spectra nist ri
      1466 (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: 13851111; 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: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 300 C; End time: 20 min; Start time: 3 min; CAS no: 13851111; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.425 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591.) NIST Spectra nist ri
      1464 (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: 13851111; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ferrari, B.; Tomi, F.; Casanova, J., Composition and chemical variability of Ferula communis essential oil from Corsica, Flavour Fragr. J., 20, 2005, 180-185., 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: 13851111; 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., 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: 220 C; End time: 5 min; Start time: 1 min; CAS no: 13851111; Active phase: PEG-20M; Carrier gas: He; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Rubiolo P.; Matteodo M.; Riccio G.; Ballero M.; Christen P.; Fleury-Souverain S.; Veuthey J.L.; Bicchi C., Analytical discrimination of poisonous and nonpoisonous chemotypes of giant fennel (Ferula communis L.) through their biologically active and volatile fractions, J. Agric. Food Chem., 54, 2006, 7556-7563.) NIST Spectra nist ri
      1459 (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: 13851111; 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
      1470 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 32 C; End T: 220 C; CAS no: 13851111; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Brophy, J.J.; Goldsack, R.J.; O'Sullivan, W., Chemistry of the Australian gymnosperms. Part VII. The leaf oils of the genus Actinostrobus, Biochem. Syst. Ecol., 32, 2004, 867-873.) NIST Spectra nist ri
      1468 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 13851111; Active phase: BP-20; Data type: Linear RI; Authors: Filippini, M.-H.; Tomi, F.; Casanova, J., Composition of the leaf oil of Ferula arrigonii Bocchieri, Flavour Fragr. J., 15, 2000, 195-198.) 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: 219.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 87.4±6.0 °C
Index of Refraction: 1.480
Molar Refractivity: 55.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 399.46
ACD/KOC (pH 5.5): 2533.60
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 399.46
ACD/KOC (pH 7.4): 2533.60
Polar Surface Area: 26 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 32.7±5.0 dyne/cm
Molar Volume: 194.7±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0752  (Modified Grain method)
    Subcooled liquid VP: 0.0907 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):  23.23
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-004  atm-m3/mole
   Group Method:   9.52E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.361E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -1.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4604
   Biowin2 (Non-Linear Model)     :   0.7015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6929
   Biowin6 (MITI Non-Linear Model):   0.6528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2600
 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):  12.1 Pa (0.0907 mm Hg)
  Log Koa (Koawin est  ): 5.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E-007 
       Octanol/air (Koa) model:  9.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.96E-006 
       Mackay model           :  1.98E-005 
       Octanol/air (Koa) model:  7.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4156 E-12 cm3/molecule-sec
      Half-Life =     1.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  497.5
      Log Koc:  2.697 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.270 (BCF = 186.1)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.05  hours
    Half-Life from Model Lake :      227.1  hours   (9.461 days)

 Removal In Wastewater Treatment:
    Total removal:              27.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    23.38  percent
    Total to Air:                3.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.4             34.6         1000       
   Water     13.5            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  2.29            8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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