ChemSpider 2D Image | 2201 | C10H20O2

2201

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID11791

More details:






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

210-964-6 [EINECS]
2201
626-82-4 [RN]
Butyl caproate
Butyl hexanoate [ACD/IUPAC Name]
Butylhexanoat
Butyl-hexanoat [German] [ACD/IUPAC Name]
Hexanoate de butyle [French] [ACD/IUPAC Name]
Hexanoic acid butyl ester
Hexanoic acid, butyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EBK588Q27T [DBID]
NSC 4022 [DBID]
AI3-06129 [DBID]
AI3-11210 [DBID]
BRN 1754426 [DBID]
BRN 1769469 [DBID]
FEMA No. 2201 [DBID]
NSC 8877 [DBID]
NSC4022 [DBID]
NSC8877 [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1183 (estimated with error: 47) NIST Spectra mainlib_228834, replib_279258, replib_249324
      1174 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 626824; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Riu-Aumatell, M.; Castellari, M.; Lopez-Tamames, E.; Galassi, S.; Buxaderas, S., Characterisation of volatile compounds of fruit juices and nectars by HS/SPME and GC/MS, Food Chem., 87, 2004, 627-637.) NIST Spectra nist ri
      1176 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 626824; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 40, 1992, 1925-1929., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 626824; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Guentert, M., Volatile Constituents of Apricot (Prunus armeniaca), J. Agric. Food Chem., 38(2), 1990, 471-477.) NIST Spectra nist ri
      1187 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 626824; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Guentert, M., Volatile Constituents of Apricot (Prunus armeniaca), J. Agric. Food Chem., 38(2), 1990, 471-477.) NIST Spectra nist ri
      1181 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; CAS no: 626824; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Morales, A.L.; Duque, C., Aroma constituents of the fruit of the moutain papaya (Carica pubescens) from Colombia, J. Agric. Food Chem., 35(4), 1987, 538-540.) NIST Spectra nist ri
      1172 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 200 C; CAS no: 626824; Active phase: OV-101; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Horna, A.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. IV. Separation of homologous series of certain halogenopropyl esters of aliphatic carboxylic acids on OV-101, J. Chromatogr., 281, 1983, 299-303.) NIST Spectra nist ri
      1173 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 80 C; CAS no: 626824; Active phase: OV-101; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Horna, A.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. IV. Separation of homologous series of certain halogenopropyl esters of aliphatic carboxylic acids on OV-101, J. Chromatogr., 281, 1983, 299-303., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 626824; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW (60-80 mesh); Data type: Kovats RI; Authors: Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d'esters aliphatiques satures. Relations retention-structure et prevision de la retention, Bull. Soc. Chim. Fr., , 1974, 1852-1856.) NIST Spectra nist ri
      1188 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 626824; 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
      1156 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 626824; 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: 626824; 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
      1170 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 626824; 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
      1195 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.21 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 626824; Active phase: SE-54; Data type: Kovats RI; Authors: Janzanntti, N.S.; Franco, M.R.B.; Lancas, F.M., Identificacao de compostos volateis de macas (Malus domestica) cultivar fuji, por cromatografia gasosa-espectrometria de massas, Cienc. Tecnol. Aliment., 20(2), 2000, 164-171.) NIST Spectra nist ri
      1200 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.21 mm; Column length: 50 m; Column type: Capillary; Description: 50C (10min) => 2C/min => 75C =>3C/min => 150C =>5C/min => 200C; CAS no: 626824; Active phase: SE-54; Data type: Kovats RI; Authors: Janzanntti, N.S.; Franco, M.R.B.; Lancas, F.M., Identificacao de compostos volateis de macas (Malus domestica) cultivar fuji, por cromatografia gasosa-espectrometria de massas, Cienc. Tecnol. Aliment., 20(2), 2000, 164-171.) NIST Spectra nist ri
      1186 (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: 626824; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Andrade, E.H.A.; Santos, A.S.; Zoghbi, M.G.B.; Maia, J.G.S., Volatile constituents of fruits of Astrocarium vulgare Mart. and Bactris gasipaes H.B.K. (Arecaceae), Flavour Fragr. J., 13, 1998, 151-153.) NIST Spectra nist ri
      1150 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 1.2 m; Column type: Packed; CAS no: 626824; Active phase: Apiezon L; Substrate: Chromosorb W HMDS HP (00-120 mesh); Data type: Kovats RI; Authors: Rasmussen, P., Identification of Volatile Components of Jacjfruit by Gas Chromatography / MAss Spectrometry with Two Different Columns, Anal. Chem., 55(8), 1983, 1331-1335, In original 1331-1335.) NIST Spectra nist ri
      1154 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 1.2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; CAS no: 626824; Active phase: Apiezon L; Substrate: Chromosorb W HMDS HP (00-120 mesh); Data type: Kovats RI; Authors: Rasmussen, P., Identification of Volatile Components of Jacjfruit by Gas Chromatography / MAss Spectrometry with Two Different Columns, Anal. Chem., 55(8), 1983, 1331-1335, In original 1331-1335.) NIST Spectra nist ri
      1388 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 626824; Active phase: Supelcowax; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Riu-Aumatell, M.; Castellari, M.; Lopez-Tamames, E.; Galassi, S.; Buxaderas, S., Characterisation of volatile compounds of fruit juices and nectars by HS/SPME and GC/MS, Food Chem., 87, 2004, 627-637.) NIST Spectra nist ri
      1406 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 626824; Active phase: Carbowax 20M; Substrate: Chromosorb WAW (60-80 mesh); Data type: Kovats RI; Authors: Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d'esters aliphatiques satures. Relations retention-structure et prevision de la retention, Bull. Soc. Chim. Fr., , 1974, 1852-1856.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1177 (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: 626824; Active phase: LM-5; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Janzanntti, N.S.; Franco, M.R.B.; Lancas, F.M., Identificacao de compostos volateis de macas (Malus domestica) cultivar fuji, por chromatoghrafia gasosa-espectrometria de massas, 2007., 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: 40 C; End T: 250 C; End time: 30 min; CAS no: 626824; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 40(2), 1992, 257-262., 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: 30 C; End T: 210 C; CAS no: 626824; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T., A new approach to estimate the in-mouth release characteristics of odorants in chewing gum, Food Science and Technology Research, 14(3), 2008, 269-276., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; CAS no: 626824; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Morales, A.L.; Duque, C., Aroma constituents of the fruit of the moutain papaya (Carica pubescens) from Colombia, J. Agric. Food Chem., 35(4), 1987, 538-540., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 626824; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 626824; Active phase: SE-30; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Alves, S.; Jennings, W.G., Volatile composition of certain Amazonian fruits, Food Chem., 4(2), 1979, 149-159.) NIST Spectra nist ri
      1156 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 626824; 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
      1174.2 (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: 5 K/min; Start T: 65 C; End T: 280 C; End time: 30 min; Start time: 10 min; CAS no: 626824; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Joulain, D.; Casazza, A.; Laurent, R.; Portier, D.; Guillamon, N.; Pandya, R.; Le, M.; Viljoen, A., Volatile flavor constituents of fruits from Southern Africa: mobola plum (Parinari curatellifolia), J. Agric. Food Chem., 52, 2004, 2322-2325.) NIST Spectra nist ri
      1194 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(10min)=>2C/min=>110C=>5C/min=>200C(10min); CAS no: 626824; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Alves, G.L.; Franco, M.R.B., Headspace gas chromatography-mass spectrometry of volatile compounds in murici (Byrsonima crassifolia L. Rich), J. Chromatogr. A, 985, 2003, 297-301., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 626824; Active phase: DB-5; Carrier gas: N2; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry, Flavour Fragr. J., 21, 2006, 333-342.) NIST Spectra nist ri
      1174 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 100 C; End T: 220 C; Start time: 1 min; CAS no: 626824; Active phase: OV-101; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Camciuc, M.; Bessiere, J.M.; Vilarem, G.; Gaset, A., Volatile components in okra seed coat, Phytochemistry, 48(2), 1998, 311-315.) NIST Spectra nist ri
      1173 (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: 40 C; End T: 250 C; End time: 30 min; CAS no: 626824; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 40(2), 1992, 257-262., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 626824; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Sugisawa, H.; Yamamoto, M.; Tamura, H.; Takagi, N., The comparison of volatile components in peel oil from four species of navel orange, Nippon Shokuhin Kogio Gakkaishi, 36(6), 1989, 455-462., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 626824; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M., Identification of some ester compounds in bourbon vanilla beans, Lebensm. Wiss. Technol., 30(4), 1997, 429-431.) NIST Spectra nist ri
      1196 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70 0C (1 min) ^ 3 0C/min -> 142 0C ^ 5 0C/min -> 225 0C (10 min); CAS no: 626824; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ortiz, A.; Echeverra, G.; Graell, J.; Lara, I., Calcium dips enhance volatile emission of cold-stored "Fuji Kiki-8" apples, J. Agric. Food Chem., 57(11), 2009, 4931-4938.) NIST Spectra nist ri
      1188 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 230 C; CAS no: 626824; Active phase: DB-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Scrivanti, L.R.; Anton, A.M.; Zygadlo, J.A., Essential oil conposition of Bothriochloa Kuntze (Poaceae) from South America and their chemotaxonomy, Biochem. Systematics Ecol., 37, 2009, 206-213.) NIST Spectra nist ri
      1189 (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: 626824; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Andrade, E.H.A.; Maia, J.G.S.; Zoghbi, M.G.B., Aroma volatile constituents of Brazilian varieties of mango fruit, J. Food Comp. Anal., 13, 2000, 27-33., 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: 626824; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Maia, J.G.S.; Zoghbi, M.G.B.; Andrade, E.H.A.; da Silva, M.H.L.; Luz, A.I.R.; da Silva, J.D., Essential oils composition of Eupatorium species growing wild in the Amazon, Biochem. Syst. Ecol., 30, 2002, 1071-1077., 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: 626824; 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: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 15 min; Start time: 2 min; CAS no: 626824; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese "Wuliangye" and "Jiannanchun" Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 626824; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese "Yanghe Daqu" Liquors, J. Agric. Food Chem., 53, 2005, 7931-7938.) NIST Spectra nist ri
      1195 (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: 626824; Active phase: LM-5; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Janzanntti, N.S.; Franco, M.R.B.; Lancas, F.M., Identificacao de compostos volateis de macas (Malus domestica) cultivar fuji, por chromatoghrafia gasosa-espectrometria de massas, 2007.) NIST Spectra nist ri
      1200 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (10 min) ^ 2 oC/min -> 75 0C ^ 3 0C/min -> 150 0C ^ 5 0C/min -> 200 0C; CAS no: 626824; Active phase: LM-5; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Janzanntti, N.S.; Franco, M.R.B.; Lancas, F.M., Identificacao de compostos volateis de macas (Malus domestica) cultivar fuji, por chromatoghrafia gasosa-espectrometria de massas, 2007.) NIST Spectra nist ri
      1190 (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: 626824; 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., 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: 626824; 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
      1191 (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: 626824; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zoghbi, M.G.B.; Andrade, E.H.A.; Maia, J.G.S., Volatile constituents from leaves and flowers of Alpinia speciosa K. Schum. and A. purpurata (Viell.) Schum., Flavour Fragr. J., 14, 1999, 411-414.) NIST Spectra nist ri
      1403 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Description: 35 0C (1 min) ^ 2.9 0C/min -> 100 0C ^ 8 0C/min -> 200 0C (5 min); CAS no: 626824; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Rowan, D.D.; Hunt, M.B.; Alspach, P.A.; Whitworth, C.J.; Oraguzie, N.C., Heriability and genetic and phenotypic correlations of apple (Malus x domestica) fruit volatiles in a genetically diverse breeding population, J. Agric. Food Chem., 57(17), 2009, 7944-7952., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Description: 35 0C (1 min) ^ 2/9 0C/min -> 100 0C ^ 8 0C/min -> 200 0C (5 min); CAS no: 626824; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Rowan, D.D.; Hunt, M.B.; Dimouro A.; Alspach P.A.; Weskett R.; Volz, R.K.; Gardiner, S.E.; Chagne, D., Profiling fruit volatiles in the progeny of a "Royal Gala" x "Granny Smith" apple (Malus x domestica) cross, J. Agr. Food Chem., 57, 2009, 7953-7961.) NIST Spectra nist ri
      1416 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 30 C; End T: 210 C; CAS no: 626824; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T., A new approach to estimate the in-mouth release characteristics of odorants in chewing gum, Food Science and Technology Research, 14(3), 2008, 269-276.) NIST Spectra nist ri
      1427 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 260 C; End time: 40 min; CAS no: 626824; Active phase: Carbowax 20M; Carrier gas: Helium; Phase thickness: 0.40 um; Data type: Normal alkane RI; Authors: Kafkas, E.; Paydas, S., Evaluation and identification of volatile compounds of some promising strawberry genotypes using HS-SPME technique by GC-MS, World J. Agric. Sci., 3(2), 2007, 191-195.) NIST Spectra nist ri
      1423 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 70C(1min) => 3C/min => 142C => 5C/min => 225C(10min); CAS no: 626824; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Echeverria, G.; Correa, E.; Ruiz-Altisent, M.; Graell, J.; Puy, J.; Lopez, L., Characterization of Fuji apples from different harvest dates and storage conditions from measurements of volatiles by gas chromatography and electronic nose, J. Agric. Food Chem., 52, 2004, 3069-3076., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 70C(1min) =>3C/min =>142C =>5C/min =>225C (10min); CAS no: 626824; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Lara, I.; Echeverria, G.; Graell, J.; Lopez, M.L., Volatile Emission after Controlled Atmosphere Storage of Mondial Gala Apples (Malus domestica): Relationship to Some Involved Enzyme Activities, J. Agric. Food Chem., 55, 2007, 6087-6095., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 70C(1min) =>3C/min =>142C =>5C/min =>225C (10min); CAS no: 626824; Active phase: HP-FFAP; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Echeverria, G.; Fuentes, M.T.; Graell, J.; Lopez, M.L., Relationships between volatile production, fruit quality and sensory evaluation of Fuji apples stored in different atmospheres by means of multivariate analysis, J. Sci. Food Agric., 84, 2003, 5-20., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 70C(1min) =>3C/min =>142C =>5C/min =>225C(10min); CAS no: 626824; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Lopez, M.L.; Villatoro, C.; Fuentes, T.; Graell, J.; Lara, I.; Echeverria, G., Volatile compounds, quality parameters and consumer acceptance of 'Pink Lady(R)' apples stored in different conditions, Postharvest Biol. Technol., 43, 2007, 55-66.) NIST Spectra nist ri
      1384 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 626824; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese "Wuliangye" and "Jiannanchun" Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704.) NIST Spectra nist ri
      1409 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 626824; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry, Flavour Fragr. J., 21, 2006, 333-342.) NIST Spectra nist ri
      1385 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 2 min; CAS no: 626824; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese "Yanghe Daqu" Liquors, J. Agric. Food Chem., 53, 2005, 7931-7938.) NIST Spectra nist ri
      1394 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 626824; Active phase: CP-Wax 52CB; Carrier gas: Hydrogen; Data type: Normal alkane RI; Authors: Jales, K.A.; Maia, G.A.; Garruti, D.S.; Neto, M.A.S.; Janzantti, N.S.; Franco, M.R.B., Evaluation de los compuestos odoriferos del jugo de maracuya amarillo por GC-MS y GC-O (OSME), Alimentis y bebidas, 3, 2005, 12-14.) NIST Spectra nist ri
      1418 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(5min) => 2C/min => 50C => 5C/min =>200C (5min); CAS no: 626824; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mattheis, J.P.; Fan, X.; Argenta, L.C., Interactive Responses of Gala Apple Fruit Volatile Production to Controlled Atmosphere Storage and Chemical Inhibition of Ethylene Action, J. Agric. Food Chem., 53, 2005, 4510-4516.) NIST Spectra nist ri
      1404 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 180 C; End time: 30 min; Start time: 5 min; CAS no: 626824; Active phase: PEG-20M; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Narain, N.; Almeida, J.N.; Galvao, M.S.; Madruga, M.S.; de Brito, E.S., Volatile compounds in passion fruit (Passiflora edulis forma Flavicarpa) and yellow mombin (Spondias mombin L.) fruits obtained by dynamic headspace technique, Cienc. Tecnol. Aliment. Campinas, 24(2), 2004, 212-216.) NIST Spectra nist ri
      1402 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 90 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 220 C; End time: 30 min; Start time: 20 min; CAS no: 626824; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Girard, B.; Lau, O.L., Effect of maturity and storage on quality and volatile production of 'Jonagold' apples, Food Res. Int., 28(5), 1995, 465-471., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 626824; 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
      1399 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 626824; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Alves, G.L.; Franco, M.R.B., Headspace gas chromatography-mass spectrometry of volatile compounds in murici (Byrsonima crassifolia L. Rich), J. Chromatogr. A, 985, 2003, 297-301.) NIST Spectra nist ri
      1428 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 180 C; Start time: 8 min; CAS no: 626824; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Franco, M.R.B.; Shibamoto, T., Volatile composition of some Brazilian fruits: umbu-caja (Spondias citherea), camu-camu (Myrciaria dubia), araca-boi (Eugenia stipitata), and cupuacu (Theobroma grandiflorum), J. Agric. Food Chem., 48, 2000, 1263-1265.) NIST Spectra nist ri
      1414 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 626824; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M., Identification of some ester compounds in bourbon vanilla beans, Lebensm. Wiss. Technol., 30(4), 1997, 429-431.) NIST Spectra nist ri
      1413 (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: 50 C; End T: 230 C; Start time: 15 min; CAS no: 626824; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ha, J.K.; Lindsay, R.C., Mass spectra of butyl esters of volatile branched-chain and other fatty acids occurring in milkfat and meat lipids, J. Food Comp. Anal., 2, 1989, 118-131.) NIST Spectra nist ri
    • Retention Index (Linear):

      1176 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 626824; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Brat, P.; Brillouet, J.-M.; Reynes, M.; Cogat, P.-O.; Olle, D., Free volatile components of passion fruit puree obtained by flash vacuum-expansion, J. Agric. Food Chem., 48, 2000, 6210-6214., 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: 626824; 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 volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026., 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: 626824; 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
      1165 (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: 626824; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882.) NIST Spectra nist ri
      1175 (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: 626824; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 626824; Active phase: SE-30; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri
      1178 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 626824; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1190 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C (1min) =>5C/min => 100C => 10C/min => 250C (9min); CAS no: 626824; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 49, 2001, 1345-1352., 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: 20 K/min; Start T: 50 C; End T: 220 C; End time: 2 min; Start time: 2 min; CAS no: 626824; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Balbontin, C.; Gaete-Eastman, C.; Vergara, M.; Herrera, R.; Moya-Leon, M.A., Treatment with 1-MCP and the role of ethylene in aroma development of mountain papaya fruit, Postharvest Biol. Technol., 43, 2007, 67-77.) NIST Spectra nist ri
      1186 (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: 626824; Active phase: HP-5; Carrier gas: He; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Jamalian, A., Composition of the essential oil of Salvia macrosiphon Boiss. from Iran, Flavour Fragr. J., 20, 2005, 542-543.) NIST Spectra nist ri
      1188 (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: 626824; 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., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 626824; Active phase: Ultra-2; Carrier gas: H2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Ceva-Antunes, P.M.N.; Bizzo, H.R.; Alves, S.M.; Antunes, O.A.C., Analysis of volatile compounds of tapereba (Spondias mombin L.) and Caja (Spondias mombin L.) by simultaneous distillation and extraction (SDE) and solid phase microextraction (SPME), J. Agric. Food Chem., 51, 2003, 1387-1392., 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: 626824; 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
      1182 (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 (3 min) ^ 2 K/min -> 220 0C ^ 5 K/min -> 250 0C (15 min); CAS no: 626824; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Crouzet, J., Free and bound flavour components of Amazonian fruits: 2. cupuacu volatile compounds, Flavour Fragr. J., 15, 2000, 251-257.) NIST Spectra nist ri
      1185 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 210 C; CAS no: 626824; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio, L.; Addeo, F., Grana Padano cheese aroma, J. Dairy Res., 65, 1998, 317-333.) NIST Spectra nist ri
      1194 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.6 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 10 C; End T: 200 C; CAS no: 626824; Active phase: SE-52; Carrier gas: He; Data type: Linear RI; Authors: de Pooter, H.L.; Montens, J.P.; Willaert, G.A.; Dirinck, P.J.; Schamp, N.M., Treatment of golden delicious apples with aldehydes and carboxylic acids: effect on the headspace composition, J. Agric. Food Chem., 31, 1983, 813-818.) NIST Spectra nist ri
      1420 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 626824; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      1413 (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: 626824; 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
      1407 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C=>5C/min =>60C(30min) =>5C/min =>240C; CAS no: 626824; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Mehinagic, E.; Royer, G.; Symoneaux, R.; Jourjon, F.; Prost, C., Characterization of Odor-Active Volatiles in Apples: Influence of Cultivars and Maturity Stage, J. Agric. Food Chem., 54, 2006, 2678-2687.) NIST Spectra nist ri
      1427 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 45 C; End T: 250 C; End time: 12 min; Start time: 1 min; CAS no: 626824; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Malliaa, S.; Fernandez-Garcia, E.; Bosset, J.O., Comparison of purge and trap and solid phase microextraction techniques for studying the volatile aroma compounds of three European PDO hard cheeses, Int. Dairy J., 15, 2005, 741-758., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 626824; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri
      1412 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 626824; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Riu-Aumatell, M.; Lopez-Tamames, E.; Buxaderas, S., Assessment of the Volatile Composition of Juices of Apricot, Peach, and Pear According to Two Pectolytic Treatments, J. Agric. Food Chem., 53, 2005, 7837-7843.) NIST Spectra nist ri
      1411 (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: 626824; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; Ziino, M.; Condurso, C.; Romeo, V.; Zappala, M., Solid-phase microextraction and gas chromatography-mass spectrometry for rapid characterisation of semi-hard cheeses, Anal. Bioanal. Chem., 380, 2004, 930-936.) NIST Spectra nist ri
      1403 (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: 626824; 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 volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026.) NIST Spectra nist ri
      1402 (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: 626824; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882.) NIST Spectra nist ri
      1404 (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: 626824; 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
      1392 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 K/min -> 220 0C ^ 5 K/min -> 250 0C (15 min); CAS no: 626824; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Crouzet, J., Free and bound flavour components of Amazonian fruits: 2. cupuacu volatile compounds, Flavour Fragr. J., 15, 2000, 251-257.) NIST Spectra nist ri
      1395 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; End time: 40 min; Start time: 5 min; CAS no: 626824; Active phase: Carbowax 20M; Carrier gas: He; Data type: Linear RI; Authors: Chen, C.-C.; Kuo, M.-C.; Liu, S.-E.; Wu, C.-M., Volatile components of salted and pickled prunes (Prunus mume Sieb. et Zucc.), J. Agric. Food Chem., 34(1), 1986, 140-144.) NIST Spectra nist ri
      1400 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 160 C; Start time: 10 min; CAS no: 626824; Active phase: Carbowax 20M; Carrier gas: He; Data type: Linear RI; Authors: Chen, C.-C.; Kuo, M.-C.; Hwang, L.S.; Wu, J.S.-B.; Wu, C.-M., Headspace components of passion fruit juice, J. Agric. Food Chem., 30, 1982, 1211-1215.) 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: 206.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 81.1±0.0 °C
Index of Refraction: 1.423
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 277.08
ACD/KOC (pH 5.5): 1949.95
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 277.08
ACD/KOC (pH 7.4): 1949.95
Polar Surface Area: 26 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 197.1±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.241  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -63.5 deg C
    BP  (exp database):  208 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  33.39
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.656 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:   1.25E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.636E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -1.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0566
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5554  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3663  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8901
   Biowin6 (MITI Non-Linear Model):   0.9545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3953
 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):  29.6 Pa (0.222 mm Hg)
  Log Koa (Koawin est  ): 5.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  3.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-006 
       Mackay model           :  8.11E-006 
       Octanol/air (Koa) model:  2.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0656 E-12 cm3/molecule-sec
      Half-Life =     1.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.8
      Log Koc:  2.403 

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

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.234 (BCF = 171.5)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.00125 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.954  hours
    Half-Life from Model Lake :      131.4  hours   (5.474 days)

 Removal In Wastewater Treatment:
    Total removal:              46.28  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    18.91  percent
    Total to Air:               27.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.11            28.3         1000       
   Water     20.1            208          1000       
   Soil      73.7            416          1000       
   Sediment  1.11            1.87e+003    0          
     Persistence Time: 259 hr




                    

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