ChemSpider 2D Image | Isoamyl isovalerate | C10H20O2

Isoamyl isovalerate

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID12093

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Isoamyl isovalerate
16M1VA1FJY
211-536-1 [EINECS]
3-Méthylbutanoate de 3-méthylbutyle [French] [ACD/IUPAC Name]
3-Methylbutyl 3-methylbutanoate [ACD/IUPAC Name]
3-Methylbutyl 3-methylbutyrate
3-methylbutyl isovalerate
3-Methylbutyl-3-methylbutanoat [German] [ACD/IUPAC Name]
4-02-00-00899 [Beilstein]
659-70-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-06045 [DBID]
BRN 1753884 [DBID]
C12289 [DBID]
CCRIS 1348 [DBID]
FEMA 2085 [DBID]
FEMA No. 2085 [DBID]
LS-2395 [DBID]
NSC 6565 [DBID]
NSC6565 [DBID]
TL8004678 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1054 (estimated with error: 47) NIST Spectra mainlib_232392, replib_153347, replib_360650
      1090.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 659701; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1090 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 659701; Active phase: SE-30; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Haken, J.K.; Srisukh, D., Gas chromatography of homologous esters. XV. Molecular retention indices of aliphatic esters, J. Chromatogr., 219, 1981, 45-52.) NIST Spectra nist ri
      1081 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 659701; Active phase: SE-30; Substrate: Celaton (62-72 mesh); Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. VI. Structure-retention increments of aliphatic esters, J. Chromatogr., 101, 1974, 103-123., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 659701; Active phase: SE-30; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J-E., Topological Analysis: A Technique for the Physico-Chemical Exploitation of Retention Data in Gas-Liquid Chromatography, J. Chromatogr., 158, 1978, 43-56.) NIST Spectra nist ri
      1088 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 659701; Active phase: SE-30; Substrate: Celite 560; Data type: Kovats RI; Authors: Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 1. Simple aliphatic esters, J. Chromatogr., 43, 1969, 33-42.) NIST Spectra nist ri
      1105 (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 =>2C/min => 60C =>4C/min =>260C; CAS no: 659701; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Maia, J.G.S.; Andrade, E.H.A.; Zoghbi, M.G.B., Volatile constituents of the leaves, fruits and flowers of cashew ( Anacardium occidentaleL.), J. Food Comp. Anal., 13, 2000, 227-232., 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: 3 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 659701; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Asuming, W.A.; Beauchamp, P.S.; Descalzo, J.T.; Dev, B.C.; Dev, V.; Frost, S.; Ma, C.W., Essential oil composition of four Lomatium Raf. species and their chemotaxonomy, Biochem. Syst. Ecol., 33, 2005, 17-26.) NIST Spectra nist ri
      1103 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; CAS no: 659701; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., The essential oils and chemotaxonomy of Juniperus sect. Juniperus, Biochem. Syst. Ecol., 26, 1998, 637-645., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 659701; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of Juniperus section Juniperus based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 515-528., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 659701; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of multi-seeded eastern hemisphere Juniperus based on leaf essential oils and RAPD DNA fingerprinting, Biochem. Syst. Ecol., 27, 1999, 709-725., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 659701; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., The serrate leaf margined Juniperus (Section Sabina) of the western hemisphere: systematics and evolution based on leaf essential oils and Random Amplified Polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 975-989., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 659701; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of the one seeded Juniperus of the eastern hemisphere based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 529-543.) NIST Spectra nist ri
      1104 (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: 659701; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: da Silva, M.H.L.; Andrade, E.H.A.; Zoghbi, M.G.B.; Luz, A.I.R.; da Silva, J.D.; Maia, J.G.S., The essential oils of Lantana camara L. occurring in North Brazil, Flavour Fragr. J., 14, 1999, 208-210.) NIST Spectra nist ri
      1094 (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: 250 C; End time: 20 min; Start time: 5 min; CAS no: 659701; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: de Feo, V.; Porta, G.D.; Urrunaga Soria, E.; Urrunaga Soria, R.; Senatore, F., Composition of the essential oil of Tagetes filifolia Lag., Flavour Fragr. J., 13, 1998, 145-147., 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: 250 C; End time: 20 min; Start time: 5 min; CAS no: 659701; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Senatore, F.; Urrunaga Soria, E.; Urrunaga Soria, R.; Porta, G.D.; de Feo, V., Essential oil from two peruvian Satureja species, Flavour Fragr. J., 13, 1998, 1-4.) NIST Spectra nist ri
      1277 (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: 80 C; End T: 200 C; CAS no: 659701; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Toda, H.; Yamaguchi, K.; Shibamoto, T., Isolation and identification of banana-like aroma from banana shrub (Michellia figo Spreng), J. Agric. Food Chem., 30, 1982, 81-84.) NIST Spectra nist ri
      1280 (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: 80 C; End T: 200 C; CAS no: 659701; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Toda, H.; Yamaguchi, K.; Shibamoto, T., Isolation and identification of banana-like aroma from banana shrub (Michellia figo Spreng), J. Agric. Food Chem., 30, 1982, 81-84.) NIST Spectra nist ri
      1292 (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: 659701; 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):

      1091 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 2 min; CAS no: 659701; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Audino, P.G.; Alzogaray, R.A.; Vassena, C.; Masuh, H.; Fontan, A.; Gatti, P.; Martinez, A.; Camps, F.; Cork, A.; Zerba, E., Volatile compounds secreted by Brindley's glands of adult Triatoma infestans: identification and biological activity of previously unidentified compounds, Journal of Vector Ecology, 32(1), 2007, 75-82.) NIST Spectra nist ri
      1081 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 659701; Active phase: SE-30; Data type: Normal alkane RI; Authors: Liu, F.; Liang, Y.; Cao, C.; Zhou, N., QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices, Talanta, 72, 2007, 1307-1315.) NIST Spectra nist ri
      1093 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 40 min; CAS no: 659701; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Filippi, J.-J.; Lanfranchi, D.-A.; Prado, S.; Baldovini, N.; Meierhenrich, U.J., Composition, Enantiomeric Distribution, and Antibacterial Activity of the Essential Oil of Achillea ligustica All. from Corsica, J. Agric. Food Chem., 54, 2006, 6308-6313.) NIST Spectra nist ri
      1086 (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: 40 C; End T: 250 C; CAS no: 659701; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Sefidkon, F.; Jamzad, Z.; Mirza, M., Chemical composition of the essential oil of five Iranian Nepeta species (N. crispa, N. mahanensis, N. ispahanica, N. eremophila and N. rivularis), Flavour Fragr. J., 21, 2006, 764-767.) NIST Spectra nist ri
      1092 (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: 250 C; End time: 60 min; Start time: 5 min; CAS no: 659701; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Porta, G.D.; Porcedda, S.; Marongiu, B.; Reverchon, E., Isolation of eucalyptus oil by supercritical fluid extraction, Flavour Fragr. J., 14, 1999, 214-218., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 659701; 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
      1080 (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=>240C (10min); CAS no: 659701; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baratta, M.T.; Dorman, H.J.; Deans, S.G.; Figueiredo, A.C.; Barroso, J.G.; Ruberto, G., Antimicrobial and antioxidant properties of some commercial essential oils, Flavour Fragr. J., 13, 1998, 235-244., 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=>240C(10min); CAS no: 659701; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: da Silva, J.A.; Figueiredo, A.C.; Barroso, J.G.; Pedro, L.G.; Gomes, M.A.; Fontinha, S.S.; Scheffer, J.J.C., Composition of the essential oil of Melanoselinum decipiens (Schrad. & Wendl.) Hoffm., an endemic species of the Madeira and Azores archipelagos, Flavour Fragr. J., 13, 1998, 90-92.) NIST Spectra nist ri
      1085 (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: 50 C; End T: 240 C; Start time: 5 min; CAS no: 659701; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062., 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: 240 C; Start time: 3 min; CAS no: 659701; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) NIST Spectra nist ri
      1090 (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: 50 C; End T: 240 C; Start time: 5 min; CAS no: 659701; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062., 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: 240 C; Start time: 3 min; CAS no: 659701; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) NIST Spectra nist ri
      1088 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.762 mm; Column length: 600 ft; Column type: Capillary; Heat rate: 1 K/min; Start T: 0 C; End T: 230 C; CAS no: 659701; Active phase: OV-1; Carrier gas: N2; Data type: Normal alkane RI; Authors: Schreyen, L.; Dirinck, P.; Sandra, P.; Schamp, N., Flavor analysis of quince, J. Agric. Food Chem., 27(4), 1979, 872-876.) NIST Spectra nist ri
      1103 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C(5min) =>2C/min =>90C=>15C/min =>240C(4min); CAS no: 659701; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Butkiene, R.; Nivinskiene, O.; Mockute, D., .alpha.-Pinene chemotype of leaf (needle) essential oils of Juniperus communis L. growing wild in Vilnius district, Chemija, 16(1), 2005, 53-60., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(1min) =>5C/min =>160C =>5C/min =>250C(3min); CAS no: 659701; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nivinskiene, O.; Butkiene, R.; Mockute, D., Chemical composition of seed (fruit) essential oils of Angelica archangelica L. growing wild in Lithuania, Chemija, 16(3-4), 2005, 51-54., 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: 659701; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Machado, C.C.B.; Bastos, D.H.M.; Janzantti, N.S.; Facanali, R.; Marques, M.M.; Franco, M.R.B., Determinacao do perfil de compostos volateis e avaliacao do sabor e aroma de bebidas produzidas a partir da erva-mate (Ilex paraguariensis), Quim. Nova, 30(3), 2007, 513-518., 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: 659701; 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: 50 C; End T: 230 C; End time: 10 min; Start time: 4 min; CAS no: 659701; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Forero, M.D.; Quijano, C.E.; Pino, J.A., Volatile compounds of Chile pepper (Capsicum annuum L. var. glabriusculum) at two ripening stages, Flavour Fragr. J., 24, 2008, 25-30., 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: 50 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 659701; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.; Sauri-Duch, E.; Marbot, R., Changes in volatile compounds of Habanero chile pepper (Capsicum chinense Jack. cv. Habanero) at two ripening stages, Food Chem., 94, 2006, 394-398., 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; CAS no: 659701; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ghasemi, N.; Asghari, G.; Ardakani, M.S.; Siahpoush, A., Characterization of volatile constituents from aerial parts of varthemia persica DC (var. persica), Iran. J. Pharm. Res., 2, 2003, 241-243., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 659701; Active phase: DB-5; Data type: Normal alkane RI; Authors: Vilaseca, A.; Guy, I.; Charles, B.; Guinaudeau, H.; de Arias, A.R.; Fournet, A., Chemical composition and insecticidal activity of Hedeoma mandoniana essential oils, J. Essent. Oil Res., 16, 2004, 380-383.) NIST Spectra nist ri
      1104 (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: 659701; 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
      1107 (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 =>1C/min =>65C =>3C/min =>120C =>5C/min =>180C(5min) =>5C/min =>250C (20min); CAS no: 659701; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Barra A.; Coroneo V.; Dessi S.; Cabras P.; Angioni A., Characterization of the volatile constituents in the essential oil of Pistacia lentiscus L. from different origins and its antifungal and antioxidant activity, J. Agric. Food Chem., 55, 2007, 7093-7098., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 659701; Active phase: BPX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Vilaseca, A.; Guy, I.; Charles, B.; Guinaudeau, H.; de Arias, A.R.; Fournet, A., Chemical composition and insecticidal activity of Hedeoma mandoniana essential oils, J. Essent. Oil Res., 16, 2004, 380-383.) NIST Spectra nist ri
      1102 (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: 50 C; End T: 250 C; CAS no: 659701; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raal, A.; Orav, A.; Arak, E.; Kailas, T.; Muurisepp, M., Variation in the composition of the essential oil of Valeriana officinalis L. roots from Estonia, Proc. Est. Acad. Sci. Chem., 56(2), 2007, 67-74., 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: 40 C; End T: 240 C; CAS no: 659701; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Machado, C.C.B.; Bastos, D.H.M.; Janzantti, N.S.; Facanali, R.; Marques, M.M.; Franco, M.R.B., Determinacao do perfil de compostos volateis e avaliacao do sabor e aroma de bebidas produzidas a partir da erva-mate (Ilex paraguariensis), Quim. Nova, 30(3), 2007, 513-518.) NIST Spectra nist ri
      1110 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 50C =>3C/min =>200C(10min) =>10C/min => 290C(10min); CAS no: 659701; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P., Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction, Phytochemistry, 68, 2007, 2584-2598., 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: 5 K/min; Start T: 60 C; End T: 230 C; End time: 4 min; Start time: 2 min; CAS no: 659701; Active phase: PE-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Singh, A.K.; Raina, V.K.; Naqvi, A.A.; Patra, N.K.; Kumar, B.; Ram, P.; Khanuja, S.P.S., Essential oil composition and chemoarrays of menthol mint (Mentha arvensis L. f. piperascens Malinvaud ex. Holmes) cultivars, Flavour Fragr. J., 20, 2005, 302-305.) NIST Spectra nist ri
      1070 (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; End time: 30 min; CAS no: 659701; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marongiu, B.; Piras, A.; Porcedda, S.; Tuveri, E.; Maxia, A., Isolation of Seseli bocconi Guss. volatile oil by supercritical carbon dioxide extraction, Natural Product Research, 20(9), 2006, 820-826.) NIST Spectra nist ri
      1106.4 (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: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 659701; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      1101 (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 =>2C/min => 60C =>4C/min =>260C; CAS no: 659701; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Maia, J.G.S.; Andrade, E.H.A.; Zoghbi, M.G.B., Aroma volatiles from two fruit varieties of jackfruit (Artocarpus heterophyllus Lam.), Food Chem., 85, 2004, 195-197.) NIST Spectra nist ri
      1108 (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: 5 K/min; Start T: 50 C; End T: 200 C; Start time: 5 min; CAS no: 659701; Active phase: CP Sil 8 CB; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wang, H.; Guo, Y.; Zhang, Z.; An, D., Fast analysis of volatile compounds in natural essences by automatic Static-Headspace-GC-MS, J. Instrum. Anal. (Chinese), 23(1), 2004, 9-13.) NIST Spectra nist ri
      1105 (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: 659701; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zoghbi, M.G.B.; Andrade, E.H.A.; da Silva, M.H.; Maia, J.G.S.; Luz, A.I.R.; da Silva, J.D., Chemical variation in the essential oils of Hyptis crenata Pohl ex Benth., Flavour Fragr. J., 17, 2002, 5-8.) NIST Spectra nist ri
      1106 (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: 60 C; End T: 220 C; Start time: 10 min; CAS no: 659701; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gallori, S.; Flamini, G.; Bilia, A.R.; Morelli, I.; Landini, A.; Vincieri, F.F., Chemical composition of some traditional herbal drug preparations: essential oil and aromatic water of costmary (Balsamita suaveolens Pers.), J. Agric. Food Chem., 49, 2001, 5907-5910.) NIST Spectra nist ri
      1103.6 (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 (6 min) ^ 2.5 0C/min -> 150 0C ^ 90 0C/min -> 250 0C; CAS no: 659701; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Tandon, K.; Shaw, P.E.; Goodner, K.L., Aromatic profile of aqueous banana essence and banana fruit by gas chromatography-mass spectrometry (GC-MS) and gas chromatography-olfactometry (GC-O), J. Agric. Food Chem., 49, 2001, 4813-4817.) NIST Spectra nist ri
      1285 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 10 K/min -> 220 0C (10 min) ^ 1K/min -> 240 0C; CAS no: 659701; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Tabanca, N.; Ozek, T.; Goren, N., Composition of the essential oils of Tanacetum armenum (DC.) Schultz Bip., T. balsamita L., T. chiliophyllum (Fisch. & Mey.) Schultz Bip. var. chiliophyllum and T. haradjani (Rech. fil.) Grierson and the enantiomeric distribution of camphor and carvone, Flavour Fragr. J., 16, 2001, 195-200., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 4 K/min -> 220 0C (10 min) ^ 1 K/min -> 240 0C; CAS no: 659701; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Goren, N.; Demirci, B.; Baser, K.H.C., Composition of the essential oils of Tanacetum spp. from Turkey, Flavour Fragr. J., 16, 2001, 191-194., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 4 K/min -> 220 0C (10 min) ^ 1 K/min -> 240 0C; CAS no: 659701; Active phase: Innowax; Carrier gas: He; Data type: Normal alkane RI; Authors: Ahmed, A.; Choudhary, M.I.; Farooq, A.; Demirci, B.; Demirci, F.; Baser, K.H.C., Essential oil constituents of the spice Cinnamomum tamala (Ham.) Nees & Eberm., Flavour Fragr. J., 15, 2000, 388-390., 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: 659701; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, B.; Baser, K.H.C.; Yildiz, B.; Bahcecioglu, Z., Composition of the essential oils of six endemic Salvia spp. from Turkey, Flavour Fragr. J., 18, 2003, 116-121., 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: 659701; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Demirci, F.; Demirci, B.; Wedge, D.E.; Baser, K.H.C., Composition, enantiomeric distribution, and antimicrobial activity of Tanacetum argenteum subsp. ?abellifolium essential oil, J. Pharm. Biomed. Anal., 45, 2007, 714-719., 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: 659701; 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: 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: 659701; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Saglam, H.; Gozler, T.; Kivcak, B.; Demirci, B.; Baser, K.H.C., Volatile compounds from Haplophyllum myrtifolium, Chem. Nat. Compd. (Engl. Transl.), 37(5), 2001, 442-444., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 659701; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raal, A.; Orav, A.; Arak, E.; Kailas, T.; Muurisepp, M., Variation in the composition of the essential oil of Valeriana officinalis L. roots from Estonia, Proc. Est. Acad. Sci. Chem., 56(2), 2007, 67-74.) NIST Spectra nist ri
      1287 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 6 0C/min -> 150 0C ^ 8 0C/min -> 230 0C (15 min); CAS no: 659701; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tian, Y.; Zhang, X.; Huang, T.; Zou, K.; Zhou, J., Research advances on the essential oils from leaves of Eucalyptus, Food Fermentation Ind. (Chinese), 33(10), 2007, 143-147., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 659701; 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
      1277 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; CAS no: 659701; Active phase: HP-20M; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Filippi, J.-J.; Lanfranchi, D.-A.; Prado, S.; Baldovini, N.; Meierhenrich, U.J., Composition, Enantiomeric Distribution, and Antibacterial Activity of the Essential Oil of Achillea ligustica All. from Corsica, J. Agric. Food Chem., 54, 2006, 6308-6313.) NIST Spectra nist ri
      1299.3 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 260 C; End time: 7 min; Start time: 3 min; CAS no: 659701; Active phase: EC-WAX; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raguso, R.A.; Levin, R.A.; Foose, S.E.; Holmberg, M.W.; McDade, L.A., Fragrance chemistry, nocturnal rhythms and pollination "syndromes" in Nicotiana, Phytochemistry, 63, 2003, 265-284.) NIST Spectra nist ri
      1317 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 659701; Active phase: TRWAX; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Torrens, J., El analisis del aroma aplicado al control de calidad del cava [CS2002 Analisis sensorial (vino)], 2002.) NIST Spectra nist ri
      1296 (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: 45 C; End T: 240 C; CAS no: 659701; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Christoph, F., Chemische Zuzammensetzung und antimikrobielle Eigenschaften der atherischen Ole von Leptospermum scoparium J. R. et G. Forst. und anderer Teebaumole der Gattungen Kunzea, Leptospermum und Melaleuca unter besonderer Berucksichtigung von Handelsolen, Dissertation, University of Hamburg, Germany, 2001, 196.) NIST Spectra nist ri
      1293 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 240 C; Start time: 5 min; CAS no: 659701; Active phase: FFAP; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ducruet, V.; Fournier, N.; Saillard, P.; Feigenbaum, A.; Guichard, E., Influence of packaging on the aroma stability of strawberry syrup during shelf life, J. Agric. Food Chem., 49, 2001, 2290-2297.) NIST Spectra nist ri
      1283 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 25 0C (0.5 min) ^ 50 K/min -> 50 0C ^ 3.5 K/min -> 150 0C ^ 7.5 K/min -> 240 0C; CAS no: 659701; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Miranda, E.J.F.; Nogueira, R.I.; Pontes, S.M.; Rezende, C.M., Odour-active compounds of banana passa identified by aroma extract dilution analysis, Flavour Fragr. J., 16, 2001, 281-285.) NIST Spectra nist ri
      1304 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 659701; Active phase: BP-20; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bignell, C.M.; Dunlop, P.J.; Brophy, J.J., Volatile leaf oils of some South-Western and Southern Australian species of the genus Eucalyptus (Series 1). Part XIX, Flavour Fragr. J., 13, 1998, 131-139., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 659701; Active phase: BP-20; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bignell, C.M.; Dunlop, P.J.; Brophy, J.J., Volatile leaf oils of some South-Western and Southern Australian species of the genus Eucalyptus (Series I). Part XV: Subgenus symphyomyrtus, section bisectaria, series levispermae, Flavour Fragr. J., 12, 1997, 185-193., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 659701; Active phase: BP-20; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bignell, C.M.; Dunlop, P.J.; Brophy, J.J., Volatile leaf oils of some South-Western and Southern Australian species of the genus Eucalyptus (Series I). Part XVI: Subgenus symphyomyrtus, section bisectaria, series cneorifoliae, series porantherae and series falcatae, Flavour Fragr. J., 12, 1997, 261-267., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 659701; Active phase: BP-20; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bignell, C.M.; Dunlop, P.J.; Brophy, J.J., Volatile leaf oils of some South-Western and Southern Australian species of the genus Eucalyptus (Series I). Part XVII: Subgenus symphyomyrtus (i) section bisectaria, series calycogonae and (ii) section dumaria, series dumosae, series rigentes and series ovulares, Flavour Fragr. J., 12, 1997, 269-275., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 659701; Active phase: BP-20; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bignell, C.M.; Dunlop, P.J.; Brophy, J.J., Volatile leaf oils of some south-western and southern Australian speices of the genus Eucalyptus (Series I). Part XVIII. A. Subgenus monocalyptus. B. Subgenus Symphyomyrtus: (i) section Guilfoyleanae; (ii) section bisectaria, series accedentes, series occidentales, series levispermae, series loxophlebae, series macrocarpae, series orbifoliae, series calycogonae; (iii) section dumaria, series incrassatae and series ovulares, Flavour Fragr. J., 12, 1997, 423-432., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 659701; Active phase: BP-20; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bignell, C.M.; Dunlop, P.J.; Brophy, J.J., Volatile leaf oils of some Queensland and Norther Australian species of the genus Eucalyptus (Series II) Part II. Subgenera (a) Blakella, (b) Corymbia, (c) Unnamed, (d) Idiogenes, (e) Monocalyptus and (f) Symphyomyrtus, Flavour Fragr. J., 12, 1997, 277-284., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 659701; Active phase: BP-20; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Dunlop, P.J.; Bignell, C.M.; Brooker, M.I.H.; Brophy, J.J.; Hibbert, D.B., Use of gas chromatograms of essential leaf oils to compare eight taxa of genus Angophora (Myrtaceae): possible relationships to the genus Eucalyptus, Biochem. Syst. Ecol., 27, 1999, 815-830.) NIST Spectra nist ri
      1280 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 659701; 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
    • Retention Index (Linear):

      1094 (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 K/min; Start T: 40 C; End T: 260 C; End time: 20 min; Start time: 5 min; CAS no: 659701; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: de Feo, V.; Urrunaga Soria, E.; Urrunaga Soria, R.; Pizza, C., Composition and in vitro toxicity of the essential oil of Tagetes terniflora HBK. (Asteraceae), Flavour Fragr. J., 20, 2005, 89-92.) NIST Spectra nist ri
      1100 (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: 220 C; CAS no: 659701; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mirza, M.; Sefidkon, F., Essential oil composition of two Salvia species from Iran, Salvia nemorosa L. and Salvia reuterana Boiss., Flavour Fragr. J., 14, 1999, 230-232.) NIST Spectra nist ri
      1095 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 295 C; CAS no: 659701; Active phase: CP Sil 5 CB; Carrier gas: N2; Data type: Linear RI; Authors: Montanarella, L.; Bos, R.; Fischer, F.C., The Essential Oil in Lamina and Petiole of Heracleum dissectum Leaves, Planta Medica, , 1986, 332-334.) NIST Spectra nist ri
      1087 (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: 15 K/min; Start T: 60 C; End T: 270 C; End time: 15 min; CAS no: 659701; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2008 to 2009, 2009.) NIST Spectra nist ri
      1105 (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: 659701; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bader, A.; Flamini, G.; Cioni, P.L.; Morelli, I., Essential oil composition of Achillea santolina L. and Achillea biebersteinii Afan. collected in Jordan, Flavour Fragr. J., 18, 2003, 36-38., 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: 659701; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flamini, G.; Cioni, P.L.; Morelli, I.; Bader, A., Essential oils of the aerial parts of three Salvia species from Jordan: Salvia lanigera, S. spinosa and S. syriaca, Food Chem., 100, 2007, 732-735.) NIST Spectra nist ri
      1108 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min) =>3C/min =>210C =>40C/min =>240C (4min); CAS no: 659701; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J., Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles, Rapid Commun. Mass Spectrom., 20, 2006, 2823-2836.) NIST Spectra nist ri
      1104 (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; Start time: 5 min; CAS no: 659701; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Saroglou, V.; Dorizas, N.; Kypriotakis, Z.; Skaltsa, H.D., Analysis of the essential oil composition of eight Anthemis species from Greece, J. Chromatogr. A, 1104, 2006, 313-322.) NIST Spectra nist ri
      1101 (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: 50 C; End T: 285 C; CAS no: 659701; Active phase: HP-5MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Vujisic L.; Vuckovic I.; Tesevic V.; Dokovic D.; Ristic M.S.; Janackovic P.; Milosavljevic S., Comparative examination of the essential oils of Anthemis ruthenica and A-arvensis wild-growing in Serbia, Flavour Fragr. J., 21, 2006, 458-461.) NIST Spectra nist ri
      1109 (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: 45 C; End T: 300 C; End time: 10 min; Start time: 6 min; CAS no: 659701; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Zappia, G.; Cotroneo, A.; Bonaccorsi, I.; Chowdhury, J.U.; Yusuf, M.; Dugo, G., Studies on the essential oil-bearing plants of Bangladesh. Part VIII. Composition of some Ocimum oils O. basilicum L. var. purpurascens; O. sanctum L. green; O. sanctum L. purple; O. americanum L., citral type; O. americanum L., camphor type, Flavour Fragr. J., 17, 2002, 335-340.) NIST Spectra nist ri
      1294 (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: 35 C; End T: 220 C; CAS no: 659701; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pala-Paul, J.; Copeland, L.M.; Brophy, J.J.; Goldsack, R.J., Essential oil composition of two variants of Prostanthera lasianthos Labill. from Australia, Biochem. Syst. Ecol., 34, 2006, 48-55.) NIST Spectra nist ri
      1312 (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: 65 C; End T: 225 C; CAS no: 659701; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Brophy, J.J.; Goldsack, R.J.; Forster, P.I., The essential oils of the Australian species of Rhodomyrtus (Myrtaceae), Flavour Fragr. J., 12, 1997, 103-108., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.5 mm; Column length: 85 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 65 C; End T: 225 C; CAS no: 659701; Active phase: SP-1000; Carrier gas: He; Data type: Linear RI; Authors: Brophy, J.J.; Goldsack, R.J.; Forster, P.I., The leaf essential oils of the Australian species of Rhodamnia (Myrtaceae), Flavour Fragr. J., 12, 1997, 345-354.) 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: 194.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 66.7±0.0 °C
Index of Refraction: 1.420
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 250.42
ACD/KOC (pH 5.5): 1813.72
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 250.42
ACD/KOC (pH 7.4): 1813.72
Polar Surface Area: 26 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 197.8±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.581  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  190.4 deg C
    VP  (exp database):  8.86E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  44.59
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-003  atm-m3/mole
   Group Method:   1.81E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.953E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -1.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8397
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9587  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8282  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5919
   Biowin6 (MITI Non-Linear Model):   0.7623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4359
 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):  118 Pa (0.886 mm Hg)
  Log Koa (Koawin est  ): 4.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-008 
       Octanol/air (Koa) model:  2.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.17E-007 
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  1.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0488 E-12 cm3/molecule-sec
      Half-Life =     1.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.6
      Log Koc:  2.250 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.430E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.536  years  
  Kb Half-Life at pH 7:      15.360  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.121 (BCF = 132.2)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.00181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.764  hours
    Half-Life from Model Lake :      129.3  hours   (5.387 days)

 Removal In Wastewater Treatment:
    Total removal:              50.08  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    13.92  percent
    Total to Air:               36.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.01            28.4         1000       
   Water     17.2            360          1000       
   Soil      77.7            720          1000       
   Sediment  1.06            3.24e+003    0          
     Persistence Time: 379 hr




                    

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