ChemSpider 2D Image | 2189 | C8H16O2

2189

  • Molecular FormulaC8H16O2
  • Average mass144.211 Da
  • Monoisotopic mass144.115036 Da
  • ChemSpider ID7073

More details:



Featured data source



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

202-612-5 [EINECS]
2189
2-Méthylpropanoate d'isobutyle [French] [ACD/IUPAC Name]
2-methylpropyl 2-methylpropanoate
2-Methylpropyl isobutyrate
97-85-8 [RN]
Isobutyl 2-methylpropanoate [ACD/IUPAC Name]
Isobutyl isobutanoate
Isobutyl isobutyrate
Isobutyl-2-methylpropanoat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Y495J99R5D [DBID]
278335_ALDRICH [DBID]
537632_ALDRICH [DBID]
AI3-06122 [DBID]
BRN 1701355 [DBID]
FEMA No. 2189 [DBID]
FEMA Number 2189 [DBID]
HSDB 5311 [DBID]
NSC 6538 [DBID]
NSC6538 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10 Alfa Aesar L04655
      3 Alfa Aesar L04655
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar L04655
      H226 Alfa Aesar L04655
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar L04655
      Warning Alfa Aesar L04655
  • Gas Chromatography
    • Retention Index (Kovats):

      856 (estimated with error: 47) NIST Spectra mainlib_228838, replib_65088, replib_285041, replib_193668
      900 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 97858; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 333 C; CAS no: 97858; Active phase: OV-1; Data type: Kovats RI; Authors: Hu, X.-F.; Lu, C.-H.; Yin, C.-S., Modeling Gas Chromatographic Retention Indices of Oxygen-containing Compounds by Novel Atom-type Topological Indices, Chinese Journal of Chemical Physics, 19(3), 2006, 243-247., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 97858; Active phase: OV-1; Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. Part V. Retention of aliphatic esters on non-polar, donar and acceptor stationary phases, J. Chromatogr., 60, 1971, 33-44.) NIST Spectra nist ri
      902 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 97858; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Menut, C.; Molangui, T.; Lamaty, G.E.; Bessiere, J.-M.; Habimana, J.-B. Menut.; Molangui, T.; Lamaty, G.E.; Bessiere, J.-M.; Habimana, J.-B., Aromatic plants of tropical Central Africa. 23. Chemical composition of leaf essential oils of Eucalyptus goniocalyx F. Muell. and Eucalyptus patens Benth. grown in Rwanda, J. Agric. Food Chem., 43, 1995, 1267-1271., 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: 97858; 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
      901 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 97858; 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., 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: 97858; 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
      899 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 97858; 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: 97858; 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
      896 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 97858; 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
      895 (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; Start time: 1 min; CAS no: 97858; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Bouzouita, N.; Kachouri, F.; Hamdi, M.; Chaabouni, M.M., Antimicrobial activity of essential oils from Tunisian aromatic plants, Flavour Fragr. J., 18, 2003, 380-383.) NIST Spectra nist ri
      1095 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; Start time: 10 min; CAS no: 97858; Active phase: DB-Wax; Carrier gas: N2; Data type: Kovats RI; Authors: Umano, K.; Shoji, A.; Hagi, Y.; Shibamoto, T., Volatile constituents of peel of quince fruit, Cydonia oblonga Miller, J. Agric. Food Chem., 34(4), 1986, 593-596.) NIST Spectra nist ri
      1081 (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: 97858; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Toda, H.; Yamaguchi, K.; Shibamoto, T., Isolation and identification of banana-like aroma from banana shrub (Michellia figo Spreng), J. Agric. Food Chem., 30, 1982, 81-84.) NIST Spectra nist ri
      1083 (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: 97858; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Toda, H.; Yamaguchi, K.; Shibamoto, T., Isolation and identification of banana-like aroma from banana shrub (Michellia figo Spreng), J. Agric. Food Chem., 30, 1982, 81-84.) NIST Spectra nist ri
      1092 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 97858; 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):

      909 (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: 45 C; End T: 230 C; CAS no: 97858; Active phase: ZB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctulatus), Flavour Fragr. J., 18, 2003, 510-514., 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: 45 C; End T: 230 C; CAS no: 97858; Active phase: ZB-1; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctuatus / Eriocephalus tenuifolius), 2008.) NIST Spectra nist ri
      904 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 2 min; CAS no: 97858; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Audino, P.G.; Alzogaray, R.A.; Vassena, C.; Masuh, H.; Fontan, A.; Gatti, P.; Martinez, A.; Camps, F.; Cork, A.; Zerba, E., Volatile compounds secreted by Brindley's glands of adult Triatoma infestans: identification and biological activity of previously unidentified compounds, Journal of Vector Ecology, 32(1), 2007, 75-82.) NIST Spectra nist ri
      899 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 97858; 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
      900 (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: 97858; 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., 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: 97858; 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: 97858; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 858, 1999, 187-199., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 97858; 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
      902.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 97858; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      938 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.6 mm; Column length: 200 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 220 C; CAS no: 97858; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Dirinck, P.J.; de Pooter, H.L.; Willaert, G.A.; Schamp, N.M., Flavor quality of cultivated strawberries: the role of the sulfur compounds, J. Agric. Food Chem., 29, 1981, 316-321.) NIST Spectra nist ri
      905 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 70 C; CAS no: 97858; 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
      925 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>1C/min =>100C=> 5C/min =>250C (10min); CAS no: 97858; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M., Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity, Life Sciences, 78, 2006, 1419-1432.) NIST Spectra nist ri
      892 (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; CAS no: 97858; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yadegarinia, D.; Gachkar, L.; Rezaei, M.B.; Taghizadeh, M.; Astaneh, S.A.; Rasooli, I., Biochemical activities of Iranian Mentha piperita L. and Myrtus communis L. essential oils, Phytochemistry, 67, 2006, 1249-1255.) NIST Spectra nist ri
      907.3 (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: 8 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 97858; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mauriello, G.; Marino, R.; D'Auria, M.; Cerone, G.; Luigi Rana, G., Determination of volatile organic compounds from Truffles via SPME-GC-MS, J. Chromatogr. Sci., 42(6), 2004, 299-305.) NIST Spectra nist ri
      911.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (6 min) ^ 2.5 0C/min -> 150 0C ^ 90 0C/min -> 250 0C; CAS no: 97858; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Tandon, K.; Shaw, P.E.; Goodner, K.L., Aromatic profile of aqueous banana essence and banana fruit by gas chromatography-mass spectrometry (GC-MS) and gas chromatography-olfactometry (GC-O), J. Agric. Food Chem., 49, 2001, 4813-4817.) NIST Spectra nist ri
      909.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (6 min) ^ 2.5 0C/min -> 150 0C ^ 90 0C/min -> 250 0C; CAS no: 97858; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Tandon, K.; Shaw, P.E.; Goodner, K.L., Aromatic profile of aqueous banana essence and banana fruit by gas chromatography-mass spectrometry (GC-MS) and gas chromatography-olfactometry (GC-O), J. Agric. Food Chem., 49, 2001, 4813-4817.) NIST Spectra nist ri
      913 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 200 C; Start time: 2 min; CAS no: 97858; Active phase: HP-5; Data type: Normal alkane RI; Authors: Larsen, T.O.; Frisvad, J.C., Characterization of volatile metabolites from 47 Penicillium taxa, Mycol. Res., 99(10), 1995, 1153-1166.) NIST Spectra nist ri
      1089 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 2 min; CAS no: 97858; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Audino, P.G.; Alzogaray, R.A.; Vassena, C.; Masuh, H.; Fontan, A.; Gatti, P.; Martinez, A.; Camps, F.; Cork, A.; Zerba, E., Volatile compounds secreted by Brindley's glands of adult Triatoma infestans: identification and biological activity of previously unidentified compounds, Journal of Vector Ecology, 32(1), 2007, 75-82.) NIST Spectra nist ri
      1084 (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: 97858; 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: 97858; 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
      1092 (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: 97858; 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
      1090 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 200 C; CAS no: 97858; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., The volatile components of Chinese quince (Pseudocydonia sinensis Schneid), in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Elsevier, New York, 1988, 537-550., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 200 C; CAS no: 97858; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., Volatile components of Chinese quince (Pseudocydonia sinensis Schneid), J. Agric. Food Chem., 35(4), 1987, 532-537.) NIST Spectra nist ri
      1091 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 100 C; CAS no: 97858; 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., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 200 C; CAS no: 97858; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., The volatile components of Chinese quince (Pseudocydonia sinensis Schneid), in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Elsevier, New York, 1988, 537-550., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 200 C; CAS no: 97858; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., Volatile components of Chinese quince (Pseudocydonia sinensis Schneid), J. Agric. Food Chem., 35(4), 1987, 532-537.) NIST Spectra nist ri
    • Retention Index (Linear):

      925 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 5 min; CAS no: 97858; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Omidbaigi, R.; Sefidkon, F.; Kazemi, F., Influence of drying methods on the essential oil content and composition of Roman chamomile, Flavour Fragr. J., 19, 2004, 196-198.) NIST Spectra nist ri
      899 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: -20C (5min) => 10C/min => 100C => 4C/min =>200C => 10C/min => 280C; CAS no: 97858; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Eri, S.; Khoo, B.K.; Lech, J.; Hartman, T.G., Direct thermal desorption-gas chromatography and gas chromatography-mass spectrometry profiling of hop (Humulus lupulus L.) essential oils in support of varietal characterization, J. Agric. Food Chem., 48, 2000, 1140-1149., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 97858; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Cavalli, J.-F.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Comparison of static headspace, headspace solid phase microextraction, headspace sorptive extraction, and direct thermal desorption techniques on chemical composition of French olive oils, J. Agric. Food Chem., 51, 2003, 7709-7716.) NIST Spectra nist ri
      900 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 97858; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Cavalli, J.-F.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Comparison of static headspace, headspace solid phase microextraction, headspace sorptive extraction, and direct thermal desorption techniques on chemical composition of French olive oils, J. Agric. Food Chem., 51, 2003, 7709-7716.) NIST Spectra nist ri
      906.3 (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: 3 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 97858; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri
      901 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 97858; 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
      906 (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: 97858; 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
      1085 (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: 97858; 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
      1094 (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: 40 C; End T: 250 C; CAS no: 97858; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kourkoutas, D.; Elmore, J.S.; Mottram, D.S., Comparison of the volatile compositions and flavour properties of cantaloupe, Galia and honeydew muskmelons, Food Chem., 97, 2006, 95-102.) NIST Spectra nist ri
      1103.5 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 10 min; CAS no: 97858; Active phase: Carbowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri
      1090 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Packed; Heat rate: 4.6 K/min; Start T: 75 C; End T: 228 C; CAS no: 97858; Active phase: Carbowax 20M; Substrate: Celite 545; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 144.4±8.0 °C at 760 mmHg
Vapour Pressure: 5.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 37.2±0.0 °C
Index of Refraction: 1.410
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.84
ACD/KOC (pH 5.5): 395.61
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.84
ACD/KOC (pH 7.4): 395.61
Polar Surface Area: 26 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 164.8±3.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -80.7 deg C
    BP  (exp database):  148.6 deg C
    VP  (exp database):  4.33E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  412.1
       log Kow used: 2.68 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1000 mg/L (20 deg C)
        Exper. Ref:  FLICK,EW (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1273 mg/L
    Wat Sol (Exper. database match) =  1000.00
       Exper. Ref:  FLICK,EW (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-004  atm-m3/mole
   Group Method:   1.17E-003  atm-m3/mole
   Exper Database: 8.22E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.971E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -1.474  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8531
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0207  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8686  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5766
   Biowin6 (MITI Non-Linear Model):   0.7533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3839
 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):  577 Pa (4.33 mm Hg)
  Log Koa (Koawin est  ): 4.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E-009 
       Octanol/air (Koa) model:  3.5E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-007 
       Mackay model           :  4.16E-007 
       Octanol/air (Koa) model:  2.8E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4948 E-12 cm3/molecule-sec
      Half-Life =     1.947 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.02E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.31
      Log Koc:  1.727 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.383E-002  L/mol-sec
  Kb Half-Life at pH 8:     336.653  days   
  Kb Half-Life at pH 7:       9.217  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.365 (BCF = 23.16)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.000822 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.081  hours
    Half-Life from Model Lake :      123.4  hours   (5.142 days)

 Removal In Wastewater Treatment:
    Total removal:              28.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.03  percent
    Total to Air:               25.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.25            46.7         1000       
   Water     24.3            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.228           3.24e+003    0          
     Persistence Time: 294 hr




                    

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