ChemSpider 2D Image | 2080 | C13H26O2

2080

  • Molecular FormulaC13H26O2
  • Average mass214.344 Da
  • Monoisotopic mass214.193283 Da
  • ChemSpider ID15423

More details:






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

2035-99-6 [RN]
2080
218-004-8 [EINECS]
2EX40079OL
3-Methylbutyl octanoate [ACD/IUPAC Name]
3-Methylbutyl-octanoat [German] [ACD/IUPAC Name]
Isoamyl caprylate
Isoamyl octanoate
MFCD00048917
Octanoate de 3-méthylbutyle [French] [ACD/IUPAC Name]
More...

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

AI3-01827 [DBID]
BRN 1767760 [DBID]
FEMA No. 2080 [DBID]
W208000_ALDRICH [DBID]
W208019_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1417 (estimated with error: 47) NIST Spectra mainlib_282401, replib_77571, replib_249115
      1433 (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: 5 K/min; Start T: 60 C; End T: 280 C; CAS no: 2035996; Active phase: CP Sil 5 CB; Data type: Kovats RI; Authors: Kaul, V.K.; Vats, S.K., Essential oil composition of Bothriochloa pertusa and phyletic relationship in aromatic grasses, Biochem. Syst. Ecol., 26, 1998, 347-356.) NIST Spectra nist ri
      1430 (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: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 2035996; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 40, 1992, 1925-1929.) NIST Spectra nist ri
      1435 (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: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 2035996; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 40, 1992, 1925-1929.) NIST Spectra nist ri
      1442 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.21 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 2035996; Active phase: SE-54; Data type: Kovats RI; Authors: Janzanntti, N.S.; Franco, M.R.B.; Lancas, F.M., Identificacao de compostos volateis de macas (Malus domestica) cultivar fuji, por cromatografia gasosa-espectrometria de massas, Cienc. Tecnol. Aliment., 20(2), 2000, 164-171.) NIST Spectra nist ri
      1452 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.21 mm; Column length: 50 m; Column type: Capillary; Description: 50C (10min) => 2C/min => 75C =>3C/min => 150C =>5C/min => 200C; CAS no: 2035996; Active phase: SE-54; Data type: Kovats RI; Authors: Janzanntti, N.S.; Franco, M.R.B.; Lancas, F.M., Identificacao de compostos volateis de macas (Malus domestica) cultivar fuji, por cromatografia gasosa-espectrometria de massas, Cienc. Tecnol. Aliment., 20(2), 2000, 164-171.) NIST Spectra nist ri
      1658 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 2035996; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Gas chromatographic--mass spectrometric investigation of hop aroma constituents in beer, J. Agric. Food Chem., 26(6), 1978, 1422-1426.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1429 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(10min) =>2C/min =>200C(1min) =>2C/min =>250C (10min); CAS no: 2035996; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bosch-Fuste, J.; Riu-Aumatell, M.; Guadayol, J.M.; Caixach, J.; Lopez-Tamames, E.; Buxaderas, S., Volatile profiles of sparkling wines obtained by three extraction methods and gas chromatography-mass spectrometry (GC-MS) analysis, Food Chem., 105, 2007, 428-435., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 2035996; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Riu-Aumatell, M.; Bosch-Fuste, J.; Lopez-Tamames, E.; Buxaderas, S., Development of volatile compounds of cava (Spanish sparkling wine) during long ageing time in contact with lees, Food Chem., 95, 2006, 237-242.) NIST Spectra nist ri
      1423 (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: 2035996; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Boti, J.B.; Muselli, A.; Tomi, F.; Koukoua, G.; N'Guessan, T.Y.; Costa, J.; Casanova, J., Combined analysis of Cymbopogon giganteus Chiov. leaf oil from Ivory Coast by GC/RI, GC/MS and 13C-NMR, C.R. Chim., 9, 2006, 164-168.) 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: 2 K/min; Start T: 40 C; End T: 230 C; CAS no: 2035996; Active phase: DB-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Scrivanti, L.R.; Anton, A.M.; Zygadlo, J.A., Essential oil conposition of Bothriochloa Kuntze (Poaceae) from South America and their chemotaxonomy, Biochem. Systematics Ecol., 37, 2009, 206-213., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2035996; 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
      1450 (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: 2035996; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890.) NIST Spectra nist ri
      1452 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (5 min) ^ 3 0C/min -> 210 0C ^ 40 0C/min -> 240 0C (10 min); CAS no: 2035996; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890., 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 (10 min) ^ 2 oC/min -> 75 0C ^ 3 0C/min -> 150 0C ^ 5 0C/min -> 200 0C; CAS no: 2035996; Active phase: LM-5; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Janzanntti, N.S.; Franco, M.R.B.; Lancas, F.M., Identificacao de compostos volateis de macas (Malus domestica) cultivar fuji, por chromatoghrafia gasosa-espectrometria de massas, 2007.) NIST Spectra nist ri
      1444 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 2035996; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222., 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: 40 C; End T: 240 C; Start time: 2 min; CAS no: 2035996; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: El-Sayed, A.M.; Heppelthwaite, V.J.; Manning, L.M.; Gibb, A.R.; Suckling, D.M., Volatile constituents of fermented sugar baits and their attraction to lepidopteran species, J. Agric. Food Chem., 53, 2005, 953-958.) NIST Spectra nist ri
      1448 (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) =>5C/min => 220C => 10C/min => 240C(2min); CAS no: 2035996; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Dagher, C.; Verhe, R.; Sandra, P., Flavour analysis of Greek white wine using solid phase microextraction - capillary GC/MS, in 25th International Symposium on Capillary Chromatography, 2002, 1-16., 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)=>5C/min=>180C=>10C/min=>220C(2min); CAS no: 2035996; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Dagher, C.; Sandra, P.; Kallithraka, S.; Verhe, R.; de Kimpe, N., Flavour analysis of Greek white wine by solid-phase microextraction-capillary gas chromatography-mass spectrometry, J. Chromatogr. A, 985, 2003, 233-246., 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: 2035996; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1428 (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: 2035996; Active phase: LM-5; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Janzanntti, N.S.; Franco, M.R.B.; Lancas, F.M., Identificacao de compostos volateis de macas (Malus domestica) cultivar fuji, por chromatoghrafia gasosa-espectrometria de massas, 2007.) NIST Spectra nist ri
      1442 (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: 2035996; Active phase: LM-5; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Janzanntti, N.S.; Franco, M.R.B.; Lancas, F.M., Identificacao de compostos volateis de macas (Malus domestica) cultivar fuji, por chromatoghrafia gasosa-espectrometria de massas, 2007.) NIST Spectra nist ri
      1446 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>5C/min => 160C=>10C/min => 220C (10min); CAS no: 2035996; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Sanchez Martinez, J.I.; Tellez Valdes, M.J.; Verhe, R.; Sandra, P., Analysis of volatile esters of malt whisky using solid phase microextraction and dynamic headspace, in 25th International Symposium on Capillary Chromatography, 2002, 1-13., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>5C/min=>220C=>10C/min=>240C(5min); CAS no: 2035996; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Sanchez Martinez, J.I.; Verhe, R.; Sandra, P.; de Kimpe, N., Analysis of volatiles of malt whisky by solid-phase microextraction and stir bar sorptive extraction, J. Chromatogr. A, 985, 2003, 221-232., 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: 4.3 K/min; Start T: 60 C; End T: 285 C; CAS no: 2035996; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tesevic, V.; Nikicevic, N.; Jovanovic, A.; Djokovic, D.; Vujisic, L.; Vuckovic, I.; Bonic, M., Volatile components from old plum brandies, Food Technol. Biotechnol., 43(4), 2005, 367-372., 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: 250 C; End time: 15 min; Start time: 2 min; CAS no: 2035996; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese "Wuliangye" and "Jiannanchun" Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704., 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: 250 C; End time: 15 min; Start time: 2 min; CAS no: 2035996; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese "Wuliangye" and "Jiannanchun" Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704.) NIST Spectra nist ri
      1445 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 2035996; Active phase: DB-5; Carrier gas: N2; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry, Flavour Fragr. J., 21, 2006, 333-342.) NIST Spectra nist ri
      1441.4 (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)=>5C/min=>180C=>10C/min=>220C(2min); CAS no: 2035996; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Dagher, C.; Sandra, P.; Kallithraka, S.; Verhe, R.; de Kimpe, N., Flavour analysis of Greek white wine by solid-phase microextraction-capillary gas chromatography-mass spectrometry, J. Chromatogr. A, 985, 2003, 233-246.) NIST Spectra nist ri
      1445.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>5C/min => 220C=>10C/min => 240C (5min); CAS no: 2035996; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Sanchez Martinez, J.I.; Tellez Valdes, M.J.; Verhe, R.; Sandra, P., Analysis of volatile esters of malt whisky using solid phase microextraction and dynamic headspace, in 25th International Symposium on Capillary Chromatography, 2002, 1-13.) NIST Spectra nist ri
      1449 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 190 C; Start time: 5 min; CAS no: 2035996; Active phase: BP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Lopez, R.; Ferreira, V.; Hernandez, P.; Cacho, J.F., Identification of impact odorants of young red wines made with Merlot, Cabernet Sauvignon and Grenache grape varieties: a comparative study, J. Sci. Food Agric., 79, 1999, 1461-1467.) NIST Spectra nist ri
      1651 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 2035996; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W., Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry, J. Food. Sci., 74(2), 2009, c90-c99.) NIST Spectra nist ri
      1657 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 2 min; CAS no: 2035996; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W., Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry, J. Food. Sci., 74(2), 2009, c90-c99.) NIST Spectra nist ri
      1674 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (4 min) ^ 3 0C/min -> 50 0C ^ 5 0C/min -> 120 0C ^ 7 0C/min -> 175 0C ^ 10 0C/min -> 230 0C (8 min); CAS no: 2035996; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yongsheng, T.; Hua, L.; Hua, W.; Li, Z., Volatile composition of young Cabernet Savignon red wine from Changli Counti (China), J. Food Composition and Analysis, 21, 2008, 689-694., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min) =>4C/min =>160C =>7C/min =>230C (8min); CAS no: 2035996; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Li, H.; Tao, Y.-S.; Wang, H.; Zhang, L., Impact odorants of Chardonnay dry white wine from Changli County (China), Eur. Food Res. Technol., , 2007.) NIST Spectra nist ri
      1652 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(10min) =>2C/min =>200C(1min) =>2C/min =>250C (10min); CAS no: 2035996; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bosch-Fuste, J.; Riu-Aumatell, M.; Guadayol, J.M.; Caixach, J.; Lopez-Tamames, E.; Buxaderas, S., Volatile profiles of sparkling wines obtained by three extraction methods and gas chromatography-mass spectrometry (GC-MS) analysis, Food Chem., 105, 2007, 428-435., 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: 230 C; End time: 15 min; Start time: 2 min; CAS no: 2035996; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry, Flavour Fragr. J., 21, 2006, 333-342.) NIST Spectra nist ri
      1648 (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: 2035996; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Boti, J.B.; Muselli, A.; Tomi, F.; Koukoua, G.; N'Guessan, T.Y.; Costa, J.; Casanova, J., Combined analysis of Cymbopogon giganteus Chiov. leaf oil from Ivory Coast by GC/RI, GC/MS and 13C-NMR, C.R. Chim., 9, 2006, 164-168., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 2035996; 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
      1649 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 2035996; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Riu-Aumatell, M.; Bosch-Fuste, J.; Lopez-Tamames, E.; Buxaderas, S., Development of volatile compounds of cava (Spanish sparkling wine) during long ageing time in contact with lees, Food Chem., 95, 2006, 237-242.) NIST Spectra nist ri
      1654 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 2 min; CAS no: 2035996; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese "Yanghe Daqu" Liquors, J. Agric. Food Chem., 53, 2005, 7931-7938., 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: 40 C; End T: 190 C; Start time: 5 min; CAS no: 2035996; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lopez, R.; Ferreira, V.; Hernandez, P.; Cacho, J.F., Identification of impact odorants of young red wines made with Merlot, Cabernet Sauvignon and Grenache grape varieties: a comparative study, J. Sci. Food Agric., 79, 1999, 1461-1467.) NIST Spectra nist ri
      1664 (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: 2035996; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kivcak, B.; Akay, S.; Demirci, B.; Baser, K.H.C., Chemical composition of essential oils from leaves and twigs of Pistacia lentiscus, Pistacia lentiscus var. chia, and Pistacia terebinthus from Turkey, Pharm. Biol, 42(4-5), 2004, 360-366., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 200 C; Start time: 2 min; CAS no: 2035996; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Wyllie, S.G.; Brophy, J.J.; Sarafis, V.; Hobbs, M., Volatile Components of the Fruit of Pistacia Lentiscus, J. Food. Sci., 55(5), 1990, 1325-1326.) NIST Spectra nist ri
      1661.3 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(5min) =>2C/min =>60C =>5C/min =>200C =>25C/min =>250C (10min); CAS no: 2035996; Active phase: CP-Wax 52CB; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tsakiris, A.; Sipsas, V.; Bekatorou, A.; Mallouchos, A.; Koutinas, A.A., Red wine making by immobilized cells and influence on volatile composition, J. Agric. Food Chem., 52, 2004, 1357-1363.) NIST Spectra nist ri
      1671 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 210 C; Start time: 2 min; CAS no: 2035996; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ebeler, S.E.; Terrien, M.B.; Butzke, C.E., Analysis of brandy aroma by solid-phase microextraction and liquid-liquid extraction, J. Sci. Food Agric., 80, 2000, 625-630.) NIST Spectra nist ri
      1640 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 2035996; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vernin, G.; Lageot, C.; Parkanyi, C., GC-MS(EI, PCI, NCI, SIM, ITMS) Data Bank Analysis of Flavors and Fragrances. Kovats indices, in Instrumental Methods on Food and Beverage Analysis, D. Wetzel, G. Charalambous, ed(s), Elsevier Sci. B.V., Amsterdam, 1998, 245-301.) NIST Spectra nist ri
      1645 (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: 2035996; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 46, 1998, 1076-1093.) NIST Spectra nist ri
    • Retention Index (Linear):

      1450 (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 (1min) =>5C/min => 100C => 10C/min => 250C (9min); CAS no: 2035996; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 49, 2001, 1345-1352.) NIST Spectra nist ri
      1658 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 2035996; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Romeo, V.; Ziino, M.; Giuffrrida, D.; Condurso, C.; Verzera, A., Flavour profile of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC?MS, Food Chem., 101, 2007, 1272-1278., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 2035996; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri
      1670 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 265 C; End time: 5 min; CAS no: 2035996; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gurbuz O.; Rouseff J.M.; Rouseff R.L., Comparison of aroma volatiles in commercial Merlot and Cabernet Sauvignon wines using gas chromatography - Olfactometry and gas chromatography - Mass spectrometry, J. Agric. Food Chem., 54, 2006, 3990-3996.) NIST Spectra nist ri
      1673 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 265 C; End time: 5 min; CAS no: 2035996; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gurbuz O.; Rouseff J.M.; Rouseff R.L., Comparison of aroma volatiles in commercial Merlot and Cabernet Sauvignon wines using gas chromatography - Olfactometry and gas chromatography - Mass spectrometry, J. Agric. Food Chem., 54, 2006, 3990-3996.) NIST Spectra nist ri
      1651 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(0.7min) =>20C/min =>70C =>4C/min=> 240C; CAS no: 2035996; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E., Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation, J. Agric. Food Chem., 52, 2004, 5670-5676.) 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: 248.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 104.7±8.3 °C
Index of Refraction: 1.432
Molar Refractivity: 64.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3119.68
ACD/KOC (pH 5.5): 11032.62
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3119.68
ACD/KOC (pH 7.4): 11032.62
Polar Surface Area: 26 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 247.0±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0212  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.309
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-003  atm-m3/mole
   Group Method:   4.25E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.568E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -0.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9281
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1640  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0365  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7641
   Biowin6 (MITI Non-Linear Model):   0.8983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4936
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.79 Pa (0.0209 mm Hg)
  Log Koa (Koawin est  ): 6.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-006 
       Octanol/air (Koa) model:  3.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.89E-005 
       Mackay model           :  8.61E-005 
       Octanol/air (Koa) model:  2.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2964 E-12 cm3/molecule-sec
      Half-Life =     0.804 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.25E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1330
      Log Koc:  3.124 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.317E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.863  days   
  Kb Half-Life at pH 7:       4.130  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.312 (BCF = 205.2)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.00425 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.696  hours
    Half-Life from Model Lake :      141.3  hours   (5.886 days)

 Removal In Wastewater Treatment:
    Total removal:              87.94  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    74.06  percent
    Total to Air:               13.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.95            19.3         1000       
   Water     11.7            360          1000       
   Soil      65.6            720          1000       
   Sediment  20.8            3.24e+003    0          
     Persistence Time: 522 hr




                    

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