ChemSpider 2D Image | Isoamyl benzoate | C12H16O2

Isoamyl benzoate

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID6925

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

1-Butanol, 3-methyl-, benzoate [ACD/Index Name]
202-334-4 [EINECS]
3-Methylbutyl benzoate [ACD/IUPAC Name]
3-Methylbutyl-benzoat [German] [ACD/IUPAC Name]
94-46-2 [RN]
Benzoate de 3-méthylbutyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-methylbutyl ester
Isoamyl benzoate
[94-46-2]
1-(3-Methyl)butyl benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0AY72CK43K [DBID]
. [DBID]
AI3-01966 [DBID]
BRN 1946447 [DBID]
FEMA No. 2058 [DBID]
NSC 9284 [DBID]
NSC9284 [DBID]
UNII:0AY72CK43K [DBID]
UNII-0AY72CK43K [DBID]
W205818_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless oily liquid with a mild, sweet, fruity-like odour Food and Agriculture Organization of the United Nations Isopentyl benzoate
  • Gas Chromatography
    • Retention Index (Kovats):

      1394 (estimated with error: 47) NIST Spectra mainlib_228610, replib_34386, replib_360678, replib_367901
      1418 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 94462; Active phase: SE-30; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D., Temperature Dependence of the Retention Index for Perfumery Compounds on a Se-30 Glass Capillary Column. II. The Hyperbolic Equation, J. Chromatogr., 848, 1999, 215-227.) NIST Spectra nist ri
      1418.2 (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: 94462; 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
      1414 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 94462; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 360, 1986, 63-78.) NIST Spectra nist ri
      1419 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 94462; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 360, 1986, 63-78.) NIST Spectra nist ri
      1428 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 94462; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 360, 1986, 63-78.) NIST Spectra nist ri
      1417 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 94462; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXVII. Capillary column studies of benzoyl and monochlorobenzoyl esters of lower saturated branched-chain alcohols, J. Chromatogr., 323, 1985, 331-342.) NIST Spectra nist ri
      1425 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 94462; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXVII. Capillary column studies of benzoyl and monochlorobenzoyl esters of lower saturated branched-chain alcohols, J. Chromatogr., 323, 1985, 331-342.) NIST Spectra nist ri
      1434 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 94462; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXVII. Capillary column studies of benzoyl and monochlorobenzoyl esters of lower saturated branched-chain alcohols, J. Chromatogr., 323, 1985, 331-342.) NIST Spectra nist ri
      1929 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 94462; Active phase: Carbowax 20M; Phase thickness: 0.45 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri
      1911 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 94462; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 360, 1986, 63-78.) NIST Spectra nist ri
      1913 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 94462; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXVII. Capillary column studies of benzoyl and monochlorobenzoyl esters of lower saturated branched-chain alcohols, J. Chromatogr., 323, 1985, 331-342.) NIST Spectra nist ri
      1925 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 94462; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXVII. Capillary column studies of benzoyl and monochlorobenzoyl esters of lower saturated branched-chain alcohols, J. Chromatogr., 323, 1985, 331-342.) NIST Spectra nist ri
      1944 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 94462; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXVII. Capillary column studies of benzoyl and monochlorobenzoyl esters of lower saturated branched-chain alcohols, J. Chromatogr., 323, 1985, 331-342.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1409 (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: 120 min; CAS no: 94462; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S., Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum, J. Agric. Food Chem., 54, 2006, 8848-8854.) NIST Spectra nist ri
      1436 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; CAS no: 94462; Active phase: Methyl Silicone; Carrier gas: He; Data type: Normal alkane RI; Authors: Chalchat, J.-C.; Ozcan, M., Constituents of the essential oil of Sideritis erythantha Boiss. & Heldr. Var. erythrantha, Gen. Appl. Plant Physiology, 31(1-2), 2005, 65-70.) NIST Spectra nist ri
      1421 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 94462; 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
      1415 (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: 220 C; End time: 45 min; CAS no: 94462; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C., Volatile constituents of benzoin gums: Siam and Sumatra. Part 1., Flavour Fragr. J., 18, 2003, 328-333.) NIST Spectra nist ri
      1402 (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: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 94462; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1416.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 94462; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVI. Separation of C3-C5 Branched-Chain, C3-C6 Unsaturated and Ethyl and .omega.-Chloroethyl Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic acids on SE-30 and OV-351 Capillary Columns with Temperature Programming, J. Chromatogr., 357, 1986, 107-118.) NIST Spectra nist ri
      1413 (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: 6 K/min; Start T: 100 C; CAS no: 94462; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 360, 1986, 63-78.) NIST Spectra nist ri
      1414 (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: 94462; 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
      1441 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C 95 min) ^ 110 0C ^ 3 0C/min -> 200 0C ^ 5 0C/min -> 220 0C 95 min); CAS no: 94462; Active phase: RTX-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leela, N.K.; Vipin, T.M.; Shafeekh, K.M.; Priyanka, V.; Rema, J., Chemical composition of essential oils from aerial parts of Cinnamomum malabatrum (Burman f.) Bercht & Presl., Flavor Fragr. J., 24, 2009, 13-16.) NIST Spectra nist ri
      1429 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 94462; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri
      1438 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 94462; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lo Presti, M.; Sciarrone, D.; Crupi, M.C.; Costa, R.; Ragusa, S.; Dugo, G.; Mondello, L., Evaliation of the volatile and chiral composition in Pistacia lentiscus L. essential oil, Flavour Fragr. J., 23, 2008, 249-257.) NIST Spectra nist ri
      1439 (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(3min) =>3C/min =>100C =>2.7C/min =>140C =>2.4C/min =>180C =>6C/min =>250C; CAS no: 94462; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Meekijjaroenroj, A.; Bessiere, J.-M.; Anstett, M.-C., Chemistry of floral scents in four Licuala species (Arecaceae), Flavour Fragr. J., 22, 2007, 300-310., 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: 94462; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lo Presti, M.; Sciarrone, D.; Crupi, M.C.; Costa, R.; Ragusa, S.; Dugo, G.; Mondello, L., Evaliation of the volatile and chiral composition in Pistacia lentiscus L. essential oil, Flavour Fragr. J., 23, 2008, 249-257.) NIST Spectra nist ri
      1441.8 (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: 94462; 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
      1430 (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: 94462; 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.) NIST Spectra nist ri
      1437 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 94462; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Schwob, I.; Bessiere, J.-M.; Viano, J., Composition of the essential oils of Hypericum perforatum L. from southeastern France, C.R. Acad. Sci. Ser. 3:, 325, 2002, 781-785.) NIST Spectra nist ri
      1438.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (2 min) ^ 8 K/min -> 120 0C (2 min) ^ 5 K/min -> 220 0C ^ 10 K/min -> 250 0C (20 min); CAS no: 94462; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Loloiu, T.; Radulescu, V., Capillary GC-MS investigation of chemical composition of Hypericum perforatum, 2000.) NIST Spectra nist ri
      1930 (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: 94462; Active phase: Innowax FSC; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Iscan, G.; Kirimer, N.; Kurkcuoglu, M.; Arabaci, T.; Kupeli, E.; Baser, K.H.C., Biological Activity and Composition of the Essential Oils of Achillea schischkinii Sosn. and Achillea aleppica DC. subsp. aleppica, J. Agric. Food Chem., 54, 2006, 170-173.) NIST Spectra nist ri
      1932 (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: 94462; 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.) NIST Spectra nist ri
      1894 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 94462; 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
      1928 (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: 94462; 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
      1937 (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 0C/min -> 220 0C (10 min) ^ 1 0C/min -> 240 0C; CAS no: 94462; Active phase: Innowax FSC; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kirimer, N.; Tabanca, N.; Ozek, T.; Basher, K.H.C.; Tumen, G., Composition of essential oils from two endemic Sideritis species of Turkey, Chem. Natural Comp., 35(1), 1999, 61-64., 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: 94462; Active phase: HP-Innowax FSC; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Kirimer, N.; Can Baser, K.H., The composition of essential oils from two varieties of Sideritis erythrantha var. erythrantha and var. cedretorum, Turk. J. Chem., 25, 2001, 201-208.) NIST Spectra nist ri
    • Retention Index (Linear):

      1411 (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: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 0.1 min; CAS no: 94462; Active phase: DB-1; Data type: Linear RI; Authors: Flath, R.A.; Light, D.M.; Jang, E.B.; Mon, T.R.; John, J.O., Headspace Examination of Volatile Emissions from Ripening Papaya (Carica papaya L., Solo Variety), J. Agric. Food Chem., 38(4), 1990, 1060-1063.) NIST Spectra nist ri
      1412 (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: 2 K/min; Start T: 100 C; End T: 300 C; CAS no: 94462; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXVII. Capillary column studies of benzoyl and monochlorobenzoyl esters of lower saturated branched-chain alcohols, J. Chromatogr., 323, 1985, 331-342.) NIST Spectra nist ri
      1419 (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: 6 K/min; Start T: 100 C; End T: 300 C; CAS no: 94462; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXVII. Capillary column studies of benzoyl and monochlorobenzoyl esters of lower saturated branched-chain alcohols, J. Chromatogr., 323, 1985, 331-342.) NIST Spectra nist ri
      1424 (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: 10 K/min; Start T: 100 C; End T: 300 C; CAS no: 94462; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXVII. Capillary column studies of benzoyl and monochlorobenzoyl esters of lower saturated branched-chain alcohols, J. Chromatogr., 323, 1985, 331-342.) NIST Spectra nist ri
      1421 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 94462; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIV. Benzoyl and pentafluorobenzoyl esters of lower saturated branched-chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 359-369.) NIST Spectra nist ri
      1425 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 94462; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri
      1455 (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: 94462; 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 2010, 2010.) NIST Spectra nist ri
      1463 (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: 94462; 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
      1441 (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: 94462; 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
      1430 (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: 250 C; End time: 20 min; Start time: 2 min; CAS no: 94462; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Rosado, A.; Vazquez, C., Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. & Perry], Flavour Fragr. J., 19, 2004, 32-35.) NIST Spectra nist ri
      1916 (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: 94462; 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.) NIST Spectra nist ri
      1895 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 94462; Active phase: OV-351; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Bonvehi, J.S., Investigation of aromatic compounds in roasted cocoa powder, Eur. Food Res. Technol., 221, 2005, 19-29.) NIST Spectra nist ri
      1891 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 220 C; CAS no: 94462; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 360, 1986, 63-78.) NIST Spectra nist ri
      1904 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; End T: 230 C; CAS no: 94462; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXVII. Capillary column studies of benzoyl and monochlorobenzoyl esters of lower saturated branched-chain alcohols, J. Chromatogr., 323, 1985, 331-342.) NIST Spectra nist ri
      1924 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 230 C; CAS no: 94462; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXVII. Capillary column studies of benzoyl and monochlorobenzoyl esters of lower saturated branched-chain alcohols, J. Chromatogr., 323, 1985, 331-342.) NIST Spectra nist ri
      1938 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; End T: 230 C; CAS no: 94462; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXVII. Capillary column studies of benzoyl and monochlorobenzoyl esters of lower saturated branched-chain alcohols, J. Chromatogr., 323, 1985, 331-342.) NIST Spectra nist ri
      1914 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 94462; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIV. Benzoyl and pentafluorobenzoyl esters of lower saturated branched-chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 359-369.) NIST Spectra nist ri
      1921 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Packed; Heat rate: 4.6 K/min; Start T: 75 C; End T: 228 C; CAS no: 94462; Active phase: Carbowax 20M; Substrate: Celite 545; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) 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: 260.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 109.4±6.0 °C
Index of Refraction: 1.495
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 739.05
ACD/KOC (pH 5.5): 3935.49
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 739.05
ACD/KOC (pH 7.4): 3935.49
Polar Surface Area: 26 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 193.7±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) =  3.72
    Log Kow (Exper. database match) =  4.15
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0151  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  261 deg C
    VP  (exp database):  1.42E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.68
       log Kow used: 4.15 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-004  atm-m3/mole
   Group Method:   8.29E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.792E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (exp database)
  Log Kaw used:  -2.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9583
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9365  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8042  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5740
   Biowin6 (MITI Non-Linear Model):   0.6943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 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):  18.9 Pa (0.142 mm Hg)
  Log Koa (Koawin est  ): 6.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  7.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-006 
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  6.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6022 E-12 cm3/molecule-sec
      Half-Life =     1.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  752
      Log Koc:  2.876 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.496 (BCF = 313)
       log Kow used: 4.15 (expkow database)

 Volatilization from Water:
    Henry LC:  8.29E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.21  hours
    Half-Life from Model Lake :      238.5  hours   (9.939 days)

 Removal In Wastewater Treatment:
    Total removal:              39.36  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.44  percent
    Total to Air:                2.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.96            38.9         1000       
   Water     20.1            360          1000       
   Soil      73.4            720          1000       
   Sediment  3.55            3.24e+003    0          
     Persistence Time: 470 hr




                    

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