ChemSpider 2D Image | 3393 | C9H18O2

3393

  • Molecular FormulaC9H18O2
  • Average mass158.238 Da
  • Monoisotopic mass158.130676 Da
  • ChemSpider ID55692

More details:






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

15706-73-7 [RN]
1702551
239-798-2 [EINECS]
2-Méthylbutanoate de butyle [French] [ACD/IUPAC Name]
3393
Butanoic acid, 2-methyl-, butyl ester [ACD/Index Name]
BUTYL 2-METHYL BUTYRATE
Butyl 2-methylbutanoate [ACD/IUPAC Name]
Butyl 2-methylbutyrate
Butyl-2-methylbutanoat [German] [ACD/IUPAC Name]
More...

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

UNII:W313K2V7PG [DBID]
W313K2V7PG [DBID]
66137_FLUKA [DBID]
AI3-33622 [DBID]
FEMA No. 3393 [DBID]
FEMA No. 3427 [DBID]
W339318_ALDRICH [DBID]
ZINC01850617 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1019 (estimated with error: 47) NIST Spectra mainlib_69696, replib_250028
      1026 (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: 15706737; 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
      1030 (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: 15706737; 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
      1033 (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: 15706737; 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
      1048 (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: 15706737; 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
      1064 (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: 15706737; 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
      1239 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (10min) => 3C/min => 100C => 5C/min => 220C; CAS no: 15706737; Active phase: Carbowax; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rowan, D.D.; Lane, H.P.; Allen, J.M.; Fielder, S.; Hunt, M.B., Biosynthesis of 2-methylbutyl, 2-methyl-2-butenyl, and 2-methylbutanoate esters in Red Delicious and Granny Smith apples using deuterium-labeled substrates, J. Agric. Food Chem., 44, 1996, 3276-3285.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1038 (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(3 min) ^ 3 0C/min -> 100 0C ^ 2.7 0C/min -> 140 0C ^ 2.4 0C/min -> 180 0C ^ 6 0C/min -> 260 0C; CAS no: 15706737; Active phase: CP-Sil 8CB-MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Profitt, M.; Schatz, B.; Bessiere, J.-M.; Chen, C.; Soler, C.; Hossaert-McKey, M., Signalling receptivity: comparison of the emission of volatile compounds by figs of Ficus hispida before, during and after the phase of receptivity to pollinators, Symbiosis, 45, 2008, 1-10., Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (3 min) ^ 3 0C/min -> 100 0C ^ 2.7 0C/min -> 140 0C ^ 2.4 0C/min -> 180 0C ^ 6 0C/min -> 250 0C; CAS no: 15706737; Active phase: CP-Sil; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Proffit, M., Mediation chimique et structuration des communautes d'hymenopteres parasites du mutualisme figuier / pollinisateur (These pour obtenir le grade de Docteur de l'Universite Montpellier II) (Dissertation), 2007., 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: 15706737; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Xu, Y.; Fan, W.; Qian, M.C., Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction, J. Agric. Food Chem., 55, 2007, 3051-3057., 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: 15706737; 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
      1028.3 (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: 15706737; 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
      1029 (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: 15706737; 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: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 15706737; Active phase: OV-101; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 15706737; 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
      1020 (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: 15706737; 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
      1031 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 70 C; CAS no: 15706737; Active phase: SE-30; Data type: Normal alkane RI; Authors: Yabumoto, K.; Jennings, W.G.; Yamaguchi, M., Gas chromatographic retention as identification criteria, Anal. Biochem., 78, 1977, 244-251.) NIST Spectra nist ri
      1042 (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: 15706737; 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
      1041 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 15706737; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raffo, A.; Kelderer, M.; Paoletti, F.; Zanella, A., Impact of innovative controlled atmosphere storage technologies and postharvest treatment on volatile compound production in Cv. Pinova apples, J. Agric. Food Chem., 57(3), 2009, 915-923.) NIST Spectra nist ri
      1048 (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: 15706737; 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
      1064 (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: 15706737; 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
      1028 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(1min) =>4C/min =>175C =>10C/min =>260C; CAS no: 15706737; Active phase: VB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Karlshoj, K.; Nielsen, P.V.; Larsen, T.O., Prediction of Penicillium expansum Spoilage and Patulin Concentration in Apples Used for Apple Juice Production by Electronic Nose Analysis, J. Agric. Food Chem., 55, 2007, 4289-4298.) NIST Spectra nist ri
      1036 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(3min) => 5C/min => 80C=>4C/min =>95C=> 5C/min =>115C=> 10C/min =>200C; CAS no: 15706737; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Crook, L.R.; Boylston, T.D.; Glatz, B.A., Effect of gas environment and sorbate addition on flavor characteristics of irradiated apple cider during storage, J. Agric. Food Chem., 52, 2004, 6997-7004.) NIST Spectra nist ri
      1044 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 15706737; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gallori, S.; Flamini, G.; Bilia, A.R.; Morelli, I.; Landini, A.; Vincieri, F.F., Chemical composition of some traditional herbal drug preparations: essential oil and aromatic water of costmary (Balsamita suaveolens Pers.), J. Agric. Food Chem., 49, 2001, 5907-5910.) NIST Spectra nist ri
      1235 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Description: 70 0C (1 min) ^ 3 0C/min -> 142 0C ^ 5 0C/min -> 225 0C (10 min); CAS no: 15706737; Active phase: FFAP; Carrier gas: Helium; Phase thickness: 0.33 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., 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: 15706737; 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
      1219 (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: 15706737; 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: 15706737; 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
      1236 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C ^ 7 0C/min -> 110 0C ^ 15 0C/min -> 250 0C (3 min); CAS no: 15706737; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Valappil, Z.A.; Fan, X.; Zhang, H.Q.; Rouseff, R.L., Impact of thermal and nonthermal processing technologies on unfermented apple cider aroma vilatiles, J. Agric. Food Chem., 57(3), 2009, 924-929.) NIST Spectra nist ri
      1240 (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: 15706737; 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: 15706737; 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: 15706737; 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: 15706737; 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
      1228 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 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: 15706737; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Xu, Y.; Fan, W.; Qian, M.C., Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction, J. Agric. Food Chem., 55, 2007, 3051-3057.) NIST Spectra nist ri
      1241 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 4 K/min -> 220 0C (10 min) ^ 1 K/min -> 240 0C; CAS no: 15706737; Active phase: Innowax; Carrier gas: He; Data type: Normal alkane RI; Authors: Ahmed, A.; Choudhary, M.I.; Farooq, A.; Demirci, B.; Demirci, F.; Baser, K.H.C., Essential oil constituents of the spice Cinnamomum tamala (Ham.) Nees & Eberm., Flavour Fragr. J., 15, 2000, 388-390., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 15706737; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kivcak, B.; Akay, S.; Demirci, B.; Baser, K.H.C., Chemical composition of essential oils from leaves and twigs of Pistacia lentiscus, Pistacia lentiscus var. chia, and Pistacia terebinthus from Turkey, Pharm. Biol, 42(4-5), 2004, 360-366., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 15706737; Active phase: Innowax; Carrier gas: He; Data type: Normal alkane RI; Authors: Suleimenov, E.M.; Atazharova, G.A.; Demirchi, B.; Baser, K.H.C.; Adekenov, S.M., Essential oil composition of Artemisia Lercheana and A. Sieversiana of Kazakhstan flora, in Recent problems of development of new medicines of natural origin, Proceedings of symposium, St.Petersburg - Pushkin, 2003, 382-385.) NIST Spectra nist ri
      1226 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 15706737; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 15706737; 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
      1244 (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: 15706737; Active phase: HP-Innowax FSC; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kaya, A.; Demirci, B.; Baser, K.H.C., The essential oil of Seseli tortuosum L. growing in Turkey, Flavour Fragr. J., 18, 2003, 159-161.) NIST Spectra nist ri
      1253 (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: 15706737; 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
      1232 (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: 40 C; End T: 200 C; Start time: 2 min; CAS no: 15706737; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 48, 2000, 3463-3469.) NIST Spectra nist ri
      1231 (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: 15706737; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mattheis, J.P.; Buchanan, D.A.; Fellman, J.K., Volatile compounds emitted by sweet cherries (Prunus avium Cv. Bing) during fruit development and ripening, J. Agric. Food Chem., 40(3), 1992, 471-474., 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: 15706737; 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.) NIST Spectra nist ri
      1233 (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: 15706737; 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
      1234 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 100 C; CAS no: 15706737; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Yabumoto, K.; Jennings, W.G.; Yamaguchi, M., Gas chromatographic retention as identification criteria, Anal. Biochem., 78, 1977, 244-251.) NIST Spectra nist ri
    • Retention Index (Linear):

      1013 (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: 15706737; 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.) NIST Spectra nist ri
      1043 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 15706737; Active phase: RTX-5; Data type: Linear RI; Authors: Fuhrmann, E.; Grosch, W., Character impact odorants of the apple cultivars Elstar and Cox Orange, Nahrung/Food, 46(3), 2002, 187-193.) NIST Spectra nist ri
      1047 (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: 15706737; 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
      1045 (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: 15706737; 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
      1219 (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: 15706737; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 176.5±8.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.417
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.32
ACD/KOC (pH 5.5): 915.32
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.32
ACD/KOC (pH 7.4): 915.32
Polar Surface Area: 26 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 181.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  179 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  117.8
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  242.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-004  atm-m3/mole
   Group Method:   1.38E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -1.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9548
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2880  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1175  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7333
   Biowin6 (MITI Non-Linear Model):   0.8889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3896
 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):  123 Pa (0.921 mm Hg)
  Log Koa (Koawin est  ): 4.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-008 
       Octanol/air (Koa) model:  1.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.82E-007 
       Mackay model           :  1.95E-006 
       Octanol/air (Koa) model:  8.89E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7904 E-12 cm3/molecule-sec
      Half-Life =     1.575 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.9
      Log Koc:  2.090 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.233E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.782  years  
  Kb Half-Life at pH 7:      17.815  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.800 (BCF = 63.03)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.00138 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.817  hours
    Half-Life from Model Lake :      125.3  hours   (5.221 days)

 Removal In Wastewater Treatment:
    Total removal:              40.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     6.84  percent
    Total to Air:               33.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.36            37.8         1000       
   Water     22              208          1000       
   Soil      70.3            416          1000       
   Sediment  0.422           1.87e+003    0          
     Persistence Time: 238 hr




                    

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