ChemSpider 2D Image | 3490 | C20H40O2

3490

  • Molecular FormulaC20H40O2
  • Average mass312.530 Da
  • Monoisotopic mass312.302826 Da
  • ChemSpider ID7830

More details:






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

111-61-5 [RN]
203-887-4 [EINECS]
3490
Ethyl n-octadecanoate
ethyl octadecanoate
Ethyl stearate [ACD/IUPAC Name]
Ethylstearat [German] [ACD/IUPAC Name]
MFCD00009006 [MDL number]
Octadecanoic acid, ethyl ester [ACD/Index Name]
Stéarate d'éthyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C64RTC734W [DBID]
UNII-C64RTC734W [DBID]
85690_FLUKA [DBID]
AI3-01781 [DBID]
BRN 1788183 [DBID]
FEMA No. 3490 [DBID]
NSC 8919 [DBID]
NSC8919 [DBID]
S8269_SIGMA [DBID]
UNII:C64RTC734W [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2177 (estimated with error: 47) NIST Spectra mainlib_23294, replib_379532, replib_36393, replib_151365, replib_368582, replib_229302
      2175 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 111615; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      2179 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 111615; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      2183 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 220 C; CAS no: 111615; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      2171 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 80 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 80 C; End T: 200 C; CAS no: 111615; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Shibamoto, T.; Kamiya, Y.; Mihara, S., Isolation and identification of volatile compounds in cooked meat: sukiyaki, J. Agric. Food Chem., 29, 1981, 57-63.) NIST Spectra nist ri
      2180 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 80 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 80 C; End T: 200 C; CAS no: 111615; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Shibamoto, T.; Kamiya, Y.; Mihara, S., Isolation and identification of volatile compounds in cooked meat: sukiyaki, J. Agric. Food Chem., 29, 1981, 57-63.) NIST Spectra nist ri
      2444 (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: 111615; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      2446 (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: 111615; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      2458 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 111615; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      2459 (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: 111615; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      2467 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 220 C; CAS no: 111615; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      2429 (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: 111615; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Shibamoto, T.; Kamiya, Y.; Mihara, S., Isolation and identification of volatile compounds in cooked meat: sukiyaki, J. Agric. Food Chem., 29, 1981, 57-63.) NIST Spectra nist ri
      2442 (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: 111615; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Shibamoto, T.; Kamiya, Y.; Mihara, S., Isolation and identification of volatile compounds in cooked meat: sukiyaki, J. Agric. Food Chem., 29, 1981, 57-63.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2197 (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 (3 min) ^ 10 0C/min -> 280 0C (1 min) ^ 3 0C/min -> 320 0C (20 min); CAS no: 111615; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Povolo, M.; Pelizzola, V.; Ravera, D.; Contarini, G., Significance of the nonvolatile minor compounds of the neutral lipid fraction as markers of the origin of dairy products, J. Agric. Food Chem., 57(16), 2009, 7387-7394., 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: 40 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 111615; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Loizzo, M.R.; Tundis, R.; Conforti, F.; Saab, A.M.; Statti, G.A.; Menichini, F., Comparative chemical composition, antioxidant and hypoglycaemic activities of Juniperus oxycedrus ssp. oxycedrus L. berry and wood oils from Lebanon, Food Chem., 105, 2007, 572-578.) NIST Spectra nist ri
      2184 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C (4 min) ^ 3 0C/min -> 75 0C ^ 4 0C/min -> 115 0C ^ 6 0C/min -> 312 0C; CAS no: 111615; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hafez, S.S.; Abdel-Salam, H.A., chemical composition and antimicrobial activity of the volatile constituents of thuja occidentalis L. growing in Egipt, Alexandria J. Pharm. Sci., 18(1), 2004, 41-47.) NIST Spectra nist ri
      2180 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 111615; 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
      2181 (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: 300 C; End time: 3 min; Start time: 2 min; CAS no: 111615; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Boatright, W.L.; Crum, A.D., Nonpolar-volatile lipids from soy protein isolates and hexane-defatted flakes, J. Amer. Oil Chem. Soc., 74(4), 1997, 461-467.) NIST Spectra nist ri
      2174 (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: 111615; 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
      2175 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; CAS no: 111615; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Malamakhov, A.C., Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions' Identification, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, , 1987, 101-106, In original 101-106.) NIST Spectra nist ri
      2196 (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: 111615; 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: 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: 270 C; CAS no: 111615; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Palmeira, S.F., Jr.; Conserva, L.M.; Andrade, E.H.A.; Guilhon, G.M.S.P., Analysis by GC-MS of the hexane extract of the aerial parts of Aristolochia acutifolia Duchtr., Flavour Fragr. J., 16, 2001, 85-88.) NIST Spectra nist ri
      2200 (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: 111615; 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
      2190 (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: 40 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 111615; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Loizzo, M.R.; Tundis, R.; Conforti, F.; Saab, A.M.; Statti, G.A.; Menichini, F., Comparative chemical composition, antioxidant and hypoglycaemic activities of Juniperus oxycedrus ssp. oxycedrus L. berry and wood oils from Lebanon, Food Chem., 105, 2007, 572-578.) NIST Spectra nist ri
      2191 (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=>3C/min =>180C =>250C (2min); CAS no: 111615; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tuberoso, C.I.G.; Barra, A.; Angioni, A.; Sarritzu, E.; Pirisi, F.M., Chemical Composition of Volatiles in Sardinian Myrtle (Myrtus communis L.) Alcoholic Extracts and Essential Oils, J. Agric. Food Chem., 54, 2006, 1420-1426.) NIST Spectra nist ri
      2194 (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: 111615; 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
      2188 (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: 111615; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Senatore, F.; Rigano, D.; de Fusco, R.; Bruno, M., Composition of the essential oil from flowerheads of Chrysanthemum coronarium L. (Asteraceae) growing wild in Southern Italy, Flavour Fragr. J., 19, 2004, 149-152.) NIST Spectra nist ri
      2189 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.249 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 300 C; CAS no: 111615; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Woerdenbag, H.J.; Windono, T.; Bos, R.; Riswan, S.; Quax, W.J., Composition of the essential oils of Kaempferia rotunda L. and Kaempferia angustifolia Roscoe rhizomes from Indonesia, Flavour Fragr. J., 19, 2004, 145-148.) NIST Spectra nist ri
      2195 (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: 111615; 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: 111615; 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: 111615; 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.) NIST Spectra nist ri
      2207 (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 (10min) => 3C/min => 120C => 10C/min =>250C (5min); CAS no: 111615; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ansorena, D.; Astiasaran, I.; Bello, J., Influence of the simultaneous addition of the protease flavourzyme and the lipase novozyme 677BG on dry fermented sausage compounds extracted by SDE and analyzed by GC-MS, J. Agric. Food Chem., 48, 2000, 2395-2400.) NIST Spectra nist ri
      2483 (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: 111615; 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.) NIST Spectra nist ri
      2464 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30 0C (5 min) ^ 5 0C/min -> 100 0C (5 min) ^ 1 0C/min -> 130 0C ^ 10 0C/min -> 195 0C (45 min); CAS no: 111615; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Narain, N.; Galvao, M. deS.; Ferreira, D.DaS.; Navarro, D.M.A.F., Flavor biogeneration in Mangaba (Hancornia speciosa Gomes) fruit, BioEng. Campinas, 1(1), 2007, 25-31.) NIST Spectra nist ri
      2467 (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: 111615; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Erdemoglu, N.; Sener, B.; Demirci, B.; Baser, K.H.C., The glycosidically bound volatile compounds of Taxus baccata, Chem. Nat. Compd. (Engl. Transl.), 39(2), 2003, 195-198, In original 147-149., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 111615; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Headspace analyses of fresh leaves and stems of Angelica gigas Nakai, a Korean medicinal herb, Flavour Fragr. J., 21, 2006, 604-608.) NIST Spectra nist ri
      2430 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 111615; 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
    • Retention Index (Linear):

      2181 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 111615; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) NIST Spectra nist ri
      2202 (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: 8 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; CAS no: 111615; Active phase: OV-1; Carrier gas: He; Data type: Linear RI; Authors: Tan, S.-T.; Holland, P.T.; Wilkins, A.L.; Molan, P.C., Extractives from New Zealand honeys. 1. White clovers, manuka, and kanuka unifloral honeys, J. Agric. Food Chem., 36, 1988, 453-460.) NIST Spectra nist ri
      2177 (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; End T: 320 C; CAS no: 111615; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      2175 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 111615; 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
      2194 (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: 250 C; End time: 10 min; Start time: 4 min; CAS no: 111615; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Quijano, C.E.; Salamanca, G.; Pino, J.A., Aroma volatile constituents of Colombian varieties of mango (Mangifera indica L.), Flavour Fragr. J., 22, 2007, 401-406., 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: 111615; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Marbot, R.; Rosado, A.; Vazquez, C., Volatile constituents of fruits of Garcinia dulcis Kurz. from Cuba, Flavour Fragr. J., 18, 2003, 271-274., 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: 111615; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Skaltsa, H.D.; Mavrommati, A.; Constantinidis, T., A chemotaxonomic investigation of volatile constituents in Stachys subsect. Swainsonianeae (Labiatae), Phytochemistry, 57, 2001, 235-244.) NIST Spectra nist ri
      2190 (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: 260 C; CAS no: 111615; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Kamalinejad, M.; Edraki, N., Chemical composition of Ferula persica Wild. essential oil from Iran, Flavour Fragr. J., 20, 2005, 605-606.) NIST Spectra nist ri
      2193 (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: 111615; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri
      2195 (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: 111615; 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
      2199 (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=>6C/min=>100C=>4C/min=>280C; CAS no: 111615; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 923, 2001, 127-136.) NIST Spectra nist ri
      2458 (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: 111615; 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: 111615; 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
      2425 (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: 111615; 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
      2450 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 195 C; End time: 60 min; Start time: 5 min; CAS no: 111615; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Fung, P.K.; Kim, J.-S., Aroma impact components in commercial plain sufu, J. Agric. Food Chem., 53, 2005, 1684-1691.) NIST Spectra nist ri
      2455 (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: 111615; 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
      2424 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 111615; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) NIST Spectra nist ri
      2451 (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: 111615; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) 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: 356.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 161.0±7.5 °C
Index of Refraction: 1.446
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.21
ACD/LogD (pH 5.5): 8.98
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1838267.00
ACD/LogD (pH 7.4): 8.98
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1838267.00
Polar Surface Area: 26 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 362.2±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) =  8.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-005  (Modified Grain method)
    MP  (exp database):  33 deg C
    BP  (exp database):  199 @ 10 mm Hg deg C
    VP  (exp database):  2.59E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 3.11E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0003691
       log Kow used: 8.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00035319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-002  atm-m3/mole
   Group Method:   3.97E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.986E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.72  (KowWin est)
  Log Kaw used:  -0.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8814
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9470  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8948  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9670
   Biowin6 (MITI Non-Linear Model):   0.9641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9729
 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):  0.000415 Pa (3.11E-006 mm Hg)
  Log Koa (Koawin est  ): 8.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00723 
       Octanol/air (Koa) model:  0.000145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.207 
       Mackay model           :  0.367 
       Octanol/air (Koa) model:  0.0115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1166 E-12 cm3/molecule-sec
      Half-Life =     0.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.152E+005
      Log Koc:  5.061 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.848E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.632  days   
  Kb Half-Life at pH 7:       7.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.951 (BCF = 8.936)
       log Kow used: 8.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.0397 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.83  hours
    Half-Life from Model Lake :      168.2  hours   (7.008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.371           11.1         1000       
   Water     3.74            360          1000       
   Soil      27.9            720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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