ChemSpider 2D Image | 2-Methyl-2-butenal | C5H8O

2-Methyl-2-butenal

  • Molecular FormulaC5H8O
  • Average mass84.116 Da
  • Monoisotopic mass84.057518 Da
  • ChemSpider ID9912

More details:






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

2-Butenal, 2-methyl- [ACD/Index Name]
2-Methyl-2-butenal [ACD/IUPAC Name]
2-Methyl-2-butenal [German] [ACD/IUPAC Name]
2-Méthyl-2-buténal [French] [ACD/IUPAC Name]
2-methylbut-2-enal
1115-11-3 [RN]
2,3-Dimethylacrolein
2-Methylcrotonaldehyde
but-2-enal, 2-methyl-
buten-2-al, methyl-
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless liquid; penetrating, powerful green ethereal aroma Food and Agriculture Organization of the United Nations 2-Methyl-2-butenal
  • Gas Chromatography
    • Retention Index (Kovats):

      730 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 200 C; Start time: 2 min; CAS no: 1115113; Active phase: BP-1; Carrier gas: He; Data type: Kovats RI; Authors: Bartley, J.P.; Schwede, A.M., Production of volatile componds in ripening kiwi fruit (Actinidia chinensis), J. Agric. Food Chem., 37(4), 1989, 1023-1025.) NIST Spectra nist ri
      1076 (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: 1115113; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Shibamoto, T.; Kamiya, Y.; Mihara, S., Isolation and identification of volatile compounds in cooked meat: sukiyaki, J. Agric. Food Chem., 29, 1981, 57-63.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      722 (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: 40 C; End T: 260 C; CAS no: 1115113; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Chen, J.; Ho, C.-T., Comparison of volatile generation in serine/threonine/glutamine-ribose/glucose/fructose model systems, J. Agric. Food Chem., 47, 1999, 643-647., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.762 mm; Column length: 600 ft; Column type: Capillary; Heat rate: 1 K/min; Start T: 0 C; End T: 230 C; CAS no: 1115113; Active phase: OV-1; Carrier gas: N2; Data type: Normal alkane RI; Authors: Schreyen, L.; Dirinck, P.; Sandra, P.; Schamp, N., Flavor analysis of quince, J. Agric. Food Chem., 27(4), 1979, 872-876.) NIST Spectra nist ri
      752 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; CAS no: 1115113; Active phase: HP-1; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E., Gas chromatography/olfactory analysis of lychee (Litchi chinesis Sonn.), J. Agric. Food Chem., 46(6), 1998, 2282-2286.) NIST Spectra nist ri
      720 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 2 min; CAS no: 1115113; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rapior, S.; Breheret, S.; Talou, T.; Bessiere, J.-M., Volatile flavor constituents of fresh Marasmius alliaceus (garlic Marasmius), J. Agric. Food Chem., 45, 1997, 820-825.) NIST Spectra nist ri
      708 (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: 30 C; End T: 200 C; End time: 5 min; Start time: 25 min; CAS no: 1115113; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Buttery, R.G.; Teranishi, R.; Ling, L.C.; Turnbaugh, J.G., Quantitative and sensory studies on tomato paste volatiles, J. Agric. Food Chem., 38(1), 1990, 336-340.) NIST Spectra nist ri
      715 (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: 1115113; Active phase: RTX-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336.) NIST Spectra nist ri
      740 (Program type: Ramp; Column cl... (show more) ass: Semi-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: 270 C; End time: 5 min; Start time: 4 min; CAS no: 1115113; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: van Loon, W.A.M.; Linssen, J.P.H.; Legger, A.; Posthumus, M.A.; Voragen, A.G.J., Identification and olfactometry of French fries flavour extracted at mouth conditions, Food Chem., 90, 2005, 417-425.) NIST Spectra nist ri
      748 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=> 5C/min => 200C =>20C/min =>250C (5min); CAS no: 1115113; Active phase: DB-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Ruiz, J., Study of the effect of different fiber coatings and extraction conditions on dry cured ham volatile compounds extracted by solid-phase microextraction (SPME), Talanta, 64, 2004, 458-466., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=>5C/min=>200C=>20C/min=>250C(5min); CAS no: 1115113; Active phase: HP-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J., Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham, J. Sci. Food Agric., 84, 2004, 1364-1370.) NIST Spectra nist ri
      741 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 1115113; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Joffraud, J.J.; Leroi, F.; Roy, C.; Berdague, J.L., Characterisation of volatile compounds produced by bacteria isolated from the spoilage flora of cold-smoked salmon, Int. J. Food Microbiol., 66, 2001, 175-184.) NIST Spectra nist ri
      1095 (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: 1115113; Active phase: CP Wax 52 CB; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Birtic, S.; Ginies, C.; Causse, M.; Renard, C.M.G.C.; Page, D., Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) lines, J. Agric. Food Chem., 57(2), 2009, 591-598.) NIST Spectra nist ri
      1090 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Description: 40C(3min) =>2C/min=>150C=>4C/min =>220C(20min) =>5C/min =>230C; CAS no: 1115113; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gyawalia, R.; Seo, H.-Y.; Lee, H.-J.; Song, H.-P.; Kim, D.-H.; Byun, M.-W.; Kim, K.-S., Effect of .gamma.-irradiation on volatile compounds of dried Welsh onion (Allium fistulosum L.), Radiat. Phys. Chem., 75, 2006, 322-328., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 1115113; Active phase: DB-FFAP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336.) NIST Spectra nist ri
      1091 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ 2 0C/min -> 100 0C (5 min) ^ 5 0C/min -> 250 0C; CAS no: 1115113; Active phase: DB-FFAP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336.) NIST Spectra nist ri
      1101 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 45 0C (15 min) ^ 3 0C/min -> 75 0C ^ 5 0C/min -> 180 0C (10 min); CAS no: 1115113; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Martinez-Castro, I.; Sanz, J., Some aspects of dynamic headspace analysis of volatile components in honey, Foog Res. International, 41, 2008, 838-848., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 45 0C (15 min) ^ 3 0C/min -> 75 0C ^ 5 0C/min -> 180 0C (10 min); CAS no: 1115113; Active phase: Supelcowax-10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Martinez-Castro, I.; Sanz, J., Study of the precision in the purge-and-trap-gas-chromatography-mass-spectrometry analysis of volatile compounds in honey, J. Chromatogr. A., 1216, 2009, 3300-3304., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 1115113; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., , 2008, 1-12.) NIST Spectra nist ri
      1109 (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: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 1115113; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Wierda R.L.; Fletcher G.; Xu L.; Dufour J.P., Analysis of volatile compounds as spoilage indicators in fresh king salmon (Oncorhynchus tshawytscha) during storage using SPME-GC-MS, J. Agric. Food Chem., 54, 2006, 8480-8490.) NIST Spectra nist ri
      1093 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 190 C; End time: 30 min; Start time: 2 min; CAS no: 1115113; Active phase: Carbowax 20M; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: de la Fuente, E.; Martinez-Castro, I.; Sanz, J., Characterization of Spanish unifloral honeys by solid phase microextraction and gas chromatography-mass spectrometry, J. Sep. Sci., 28, 2005, 1093-1100., 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: 50 C; End T: 230 C; Start time: 4 min; CAS no: 1115113; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimoda, M.; Shiratsuchi, H.; Minegishi, Y.; Osajima, Y., Flavor deterioration of nonfermented coarse-cut sausage during storage. Flavor as a factor of quality for nonfermented sausage. 2, J. Agric. Food Chem., 41(6), 1993, 946-950.) NIST Spectra nist ri
      1119 (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: 35 C; End T: 235 C; End time: 30 min; Start time: 4 min; CAS no: 1115113; Active phase: DB-Wax; Carrier gas: Nitrogen; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Qian, M.C.; Wang, Y., Seasonal Variations of Volatile Composition and Odor Activity Value of "Marion" (Rubus spp. hyb) and "Thornless Evergreen" (R.laciniatus L.) Blackberries, J. Food. Sci., 70(1), 2005, c13-c20.) NIST Spectra nist ri
      1085 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 45 C; End T: 210 C; End time: 5 min; Start time: 5 min; CAS no: 1115113; Active phase: HP-Innowax; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Wijaya, C.H.; Ulrich, D.; Lestari, R.; Schippel, K.; Ebert, G., Identification of potent odorants in different cultivars of snake fruit [Salacca zalacca (Gaert.) Voss] using gas chromatography-olfactometry, J. Agric. Food Chem., 53, 2005, 1637-1641.) NIST Spectra nist ri
      1104 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; Start time: 8 min; CAS no: 1115113; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Ishikawa, M.; Ito, O.; Ishizaki, S.; Kurobayashi, Y.; Fujita, A., Solid-phase aroma concentrate extraction (SPACE ): a new headspace technique for more sensitive analysis of volatiles, Flavour Fragr. J., 19, 2004, 183-187.) NIST Spectra nist ri
      1087 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 150 0C ^ 4 0C/min -> 200 0C; CAS no: 1115113; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) NIST Spectra nist ri
      1084 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 1115113; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Gonzalez, M.; de Lorenzo, C.; Martinez-Castro, I.; Sanza, J., Characterization of artisanal honeys from Madrid (Central Spain) on the basis of their melissopalynological, physicochemical and volatile composition data, Food Chem., 85, 2004, 121-130.) NIST Spectra nist ri
      1098.5 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 40C=> 10C/min =>60C=> 3C/min =>200C (15min); CAS no: 1115113; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Diaz, P.; Ibanez, E.; Senorans, F.J.; Reglero, G., Truffle aroma characterization by headspace solid-phase microextraction, J. Chromatogr. A, 1017, 2003, 207-214.) NIST Spectra nist ri
      1108 (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: 40 C; End T: 180 C; End time: 20 min; Start time: 5 min; CAS no: 1115113; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Galindo-Cuspinera, V.; Lubran, M.B.; Rankin, S.A., Comparison of volatile compounds in water- and oil-soluble annatto (Bixa orellana L.) extracts, J. Agric. Food Chem., 50, 2002, 2010-2015.) NIST Spectra nist ri
      1073 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 1115113; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 5 min; Start time: 1 min; CAS no: 1115113; Active phase: HP-FFAP; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Qian, M.; Reineccius, G., Identification of aroma compounds in Parmigiano-Reggiano cheese by gas chromatography/olfactometry, J. Dairy Sci., 85(6), 2002, 1362-1369.) NIST Spectra nist ri
      1102 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 190 C; Start time: 6 min; CAS no: 1115113; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Maeztu, L.; Sanz, C.; Andueza, S.; de Pena, M.P.; Bello, J.; Cid, C., Characterization of espresso coffee aroma by static headspace GC-MS and sensory flavor profile, J. Agric. Food Chem., 49, 2001, 5437-5444., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 190 C; Start time: 6 min; CAS no: 1115113; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Sanz, C.; Ansorena, D.; Bello, J.; Cid, C., Optimizing headspace temperature and time sampling for identification of volatile compounds in ground roasted Arabica coffee, J. Agric. Food Chem., 49, 2001, 1364-1369., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 190 C; Start time: 6 min; CAS no: 1115113; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Sanz, C.; Maeztu, L.; Zapelena, M.J.; Bello, J.; Cid, C., Profiles of volatile compounds and sensory analysis of three blends of coffee: influence of different proportions of Arabica and Robusta and influence of roasting coffee with sugar, J. Sci. Food Agric., 82, 2002, 840-847.) NIST Spectra nist ri
      1114 (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: 1115113; 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
      1102.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 1000 ft; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 225 C; Start time: 5 min; CAS no: 1115113; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Walradt, J.P., Volatile constituents of pressure cooked pork liver, J. Agric. Food Chem., 22(5), 1974, 827-831.) NIST Spectra nist ri
      1089.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 190 C; Start time: 2 min; CAS no: 1115113; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kinlin, T.E.; Muralidhara, R.; Pittet, A.O.; Sanderson, A.; Walradt, J.P., Volatile components of roasted filberts, J. Agric. Food Chem., 20(5), 1972, 1021-1028.) NIST Spectra nist ri
    • Retention Index (Linear):

      704 (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: 1115113; 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
      749 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C=>rapidly =>40C(8min) =>4C/min => 250C(10min); CAS no: 1115113; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Oruna-Concha, M.J.; Bakker, J.; Ames, J.M., Comparison of the volatile components of two cultivars of potato cooked by boiling, conventional baking and microwave baking, J. Sci. Food Agric., 82, 2002, 1080-1087., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: oC(5min) =>60C/min => 60C (5min) =>4C/min =>250C; CAS no: 1115113; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Parker, J.K.; Hassell, G.M.E.; Mottram, D.S.; Guy, R.C.E., Sensory and instrumental analyses of volatiles generated during the extrusion cooking of oat flours, J. Agric. Food Chem., 48, 2000, 3497-3506.) NIST Spectra nist ri
      1100 (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: 1115113; 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
      1097 (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: 40 C; End T: 220 C; Start time: 3 min; CAS no: 1115113; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Calvo-Gomez, O.; Morales-Lopez, J.; Lopez, M.G., Solid-phase microextraction-gas chromatographic-mass spectrometric analysis of garlic oil obtained by hydrodistillation, J. Chromatogr. A, 1036, 2004, 91-93.) NIST Spectra nist ri
      1088 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 20C(30s) =>fast=>60C =>4C/min => 220C (20min); CAS no: 1115113; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amado, R.; Yeretzian, C., Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect, Eur. Food Res. Technol., 212, 2001, 648-657.) NIST Spectra nist ri
      1093 (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: 50 C; End T: 230 C; End time: 30 min; Start time: 4 min; CAS no: 1115113; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Minegishi, Y.; Osajima, Y., Isolation and identification of volatile flavor compounds in nonfermented coarse-cut sausage. Flavor as a quality factor of nonfermented sausage. 1, J. Agric. Food Chem., 41(4), 1993, 647-652., 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: 1115113; 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
      1095 (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: 50 C; End T: 230 C; End time: 60 min; CAS no: 1115113; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shiratsuchi, H.; Nakada, Y.; Wu, Y.; Osajima, Y., Identification and sensory characterization of volatile flavor compounds in sesame seed oil, J. Agric. Food Chem., 44, 1996, 3909-3912., 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: 50 C; End T: 230 C; End time: 60 min; CAS no: 1115113; Active phase: PEG-20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Nakada, Y.; Nakashima, M.; Osajima, Y., Quantitative comparison of volatile flavor compounds in deep-roasted and light-roasted sesame seed oil, J. Agric. Food Chem., 45, 1997, 3193-3196.) NIST Spectra nist ri
      1104 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 1115113; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Peralta, R.R.; Osajima, Y., Headspace gas analysis of fish sauce, J. Agric. Food Chem., 44, 1996, 3601-3605.) NIST Spectra nist ri
      1063 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 10 min; CAS no: 1115113; Active phase: CP-Wax 52CB; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Volatile compounds of deep-oil fried, microwave-heated, and oven-baked garlic slices, J. Agric. Food Chem., 41(5), 1993, 800-805.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 117.9±0.0 °C at 760 mmHg
Vapour Pressure: 17.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.6±3.0 kJ/mol
Flash Point: 18.3±0.0 °C
Index of Refraction: 1.411
Molar Refractivity: 25.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.98
ACD/KOC (pH 5.5): 109.77
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.98
ACD/KOC (pH 7.4): 109.77
Polar Surface Area: 17 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 23.2±3.0 dyne/cm
Molar Volume: 101.8±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.9  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  117 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.342e+004
       log Kow used: 1.15 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.5e+004 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81031 mg/L
    Wat Sol (Exper. database match) =  25000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-005  atm-m3/mole
   Group Method:   1.20E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.476E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -2.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9921
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0356  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9230  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8803
   Biowin6 (MITI Non-Linear Model):   0.9483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7260
 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):  2.23E+003 Pa (16.7 mm Hg)
  Log Koa (Koawin est  ): 3.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-009 
       Octanol/air (Koa) model:  9.64E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-008 
       Mackay model           :  1.08E-007 
       Octanol/air (Koa) model:  7.71E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6960 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.749 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 7.82E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.254
      Log Koc:  0.917 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.184 (BCF = 1.529)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.00012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.411  hours
    Half-Life from Model Lake :      135.9  hours   (5.664 days)

 Removal In Wastewater Treatment:
    Total removal:               7.54  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                5.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.48            4.45         1000       
   Water     46.3            360          1000       
   Soil      52.1            720          1000       
   Sediment  0.0961          3.24e+003    0          
     Persistence Time: 232 hr




                    

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