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Home Page Flashcards Methyl heptanoate C8H16O2 structure - Flashcards

Methyl heptanoate C8H16O2 structure – Flashcards

Flashcard maker : Ken Ericksen

Molecular Formula C8H16O2
Average mass 144.211 Da
Density 0.9±0.1 g/cm3
Boiling Point 171.0±3.0 °C at 760 mmHg
Flash Point 52.8±0.0 °C
Molar Refractivity 40.9±0.3 cm3
Polarizability 16.2±0.5 10-24cm3
Surface Tension 27.3±3.0 dyne/cm
Molar Volume 164.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      -56 °C Jean-Claude Bradley Open Melting Point Dataset 20560
      -55.8 °C FooDB FDB008052

    • Experimental Boiling Point:

      173.8 °C Food and Agriculture Organization of the United Nations Methyl heptanoate
      172-173 °C (Literature) LabNetwork LN00226889
      100 °C / 113 mmHg (167.796 °C / 760 mmHg)
      FooDB FDB008052

    • Experimental LogP:

      2.834 Vitas-M STL146581

    • Experimental Flash Point:

      127 °C LabNetwork LN00226889

    • Experimental Gravity:

      20 g/mL Merck Millipore 2992
      20 g/l Merck Millipore 2992, 814926

    • Experimental Refraction Index:

      1.4114-1.4133 Food and Agriculture Organization of the United Nations Methyl heptanoate
      20 FooDB FDB008052
  • Miscellaneous

    • Appearance:

      colourless liquid with a fruity, orris odour Food and Agriculture Organization of the United Nations Methyl heptanoate
  • Gas Chromatography

    • Retention Index (Kovats):

      984 (estimated with error: 47) NIST Spectra mainlib_333890, replib_21298, replib_77614, replib_230024
      1006 (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: 106730; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 40, 1992, 1925-1929.) NIST Spectra nist ri
      1011 (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: 106730; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 40, 1992, 1925-1929.) NIST Spectra nist ri
      1007 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; CAS no: 106730; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Morales, A.L.; Duque, C., Aroma constituents of the fruit of the moutain papaya (Carica pubescens) from Colombia, J. Agric. Food Chem., 35(4), 1987, 538-540.) NIST Spectra nist ri
      1005 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 106730; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXV. Capillary column studies of monochlorinated C5-C18 n-carboxylic esters, J. Chromatogr., 298, 1984, 89-100.) NIST Spectra nist ri
      1002 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 106730; Active phase: E-301; Carrier gas: He; Substrate: Celite 545 (0.20-0.50 mm); Data type: Kovats RI; Authors: Shashkova, A.A.; Znamenskaia, A.P.; Pas’ko, L.Ya., Investigation of esters of odd series halohenated acids with Kovats indices, Gazovaya Khromatografiya, , 1969, 40-47.) NIST Spectra nist ri
      1022.9 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 15 m; Column type: Capillary; Start T: 150 C; CAS no: 106730; Active phase: SE-54; Carrier gas: Ar; Phase thickness: 2.5 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Variation in retention indices and equivalent chain lengths of homologous series of n-alkyl acetates, n-alkyl methyl ketones, and methyl esters of aliphatic carboxylic acids as a function of homolog number and analysis temperature, Zh. Anal. Khim., 44(1), 1989, 68-73, In original 84-89.) NIST Spectra nist ri
      1023.3 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 15 m; Column type: Capillary; Start T: 130 C; CAS no: 106730; Active phase: SE-54; Carrier gas: Ar; Phase thickness: 2.5 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Variation in retention indices and equivalent chain lengths of homologous series of n-alkyl acetates, n-alkyl methyl ketones, and methyl esters of aliphatic carboxylic acids as a function of homolog number and analysis temperature, Zh. Anal. Khim., 44(1), 1989, 68-73, In original 84-89.) NIST Spectra nist ri
      1023.9 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 15 m; Column type: Capillary; Start T: 110 C; CAS no: 106730; Active phase: SE-54; Carrier gas: Ar; Phase thickness: 2.5 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Variation in retention indices and equivalent chain lengths of homologous series of n-alkyl acetates, n-alkyl methyl ketones, and methyl esters of aliphatic carboxylic acids as a function of homolog number and analysis temperature, Zh. Anal. Khim., 44(1), 1989, 68-73, In original 84-89.) NIST Spectra nist ri
      1012 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 100 C; CAS no: 106730; Active phase: Octacosane; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Muller, U.; Dietrich, P.; Prescher, D., Gas-chromatographische untersuchungen an perfluor-carbonverbindungen. I. Gas-chromatographische eigenschaften langkettiger perfluorcarbonsaureester, J. Chromatogr., 147, 1978, 31-40.) NIST Spectra nist ri
      1241 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 22 m; Column type: Capillary; Start T: 100 C; CAS no: 106730; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXV. Capillary column studies of monochlorinated C5-C18 n-carboxylic esters, J. Chromatogr., 298, 1984, 89-100.) NIST Spectra nist ri
      1281 (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: 70 C; End T: 190 C; CAS no: 106730; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Studies of the volatile composition of hops during storage, J. Agric. Food Chem., 26(6), 1978, 1426-1430.) NIST Spectra nist ri
      1327 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 106730; Active phase: Polyethylene Glycol; Carrier gas: He; Substrate: Celite 545 (0.20-0.50 mm); Data type: Kovats RI; Authors: Shashkova, A.A.; Znamenskaia, A.P.; Pas’ko, L.Ya., Investigation of esters of odd series halohenated acids with Kovats indices, Gazovaya Khromatografiya, , 1969, 40-47.) NIST Spectra nist ri

    • Retention Index (Lee):

      164.6 (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: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 106730; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1006 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C (2min) => 2C/min => 150C => 4C/min => 250C; CAS no: 106730; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.R.; Flath, R.A.; Guntert, M.; Jennings, W., Nectarine volatiles: vacuum steam distillation versus headspace sampling, J. Agric. Food Chem., 36, 1988, 553-560., Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C => 2C/min =>130C =>4C/min => 250C; CAS no: 106730; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F., Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia, J. Essent. Oil Res., 13(5), 2001, 314-318., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; CAS no: 106730; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Morales, A.L.; Duque, C., Aroma constituents of the fruit of the moutain papaya (Carica pubescens) from Colombia, J. Agric. Food Chem., 35(4), 1987, 538-540., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 250 C; CAS no: 106730; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254., 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: 4 K/min; Start T: 40 C; End T: 225 C; End time: 30 min; Start time: 0.1 min; CAS no: 106730; Active phase: OV-101; Data type: Normal alkane RI; Authors: Stern, D.J.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Lundin, R.E.; Benson, M.E., Crude oleic acid volatiles, J. Agric. Food Chem., 33(2), 1985, 180-184., 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: 4 K/min; Start T: 50 C; End T: 225 C; End time: 30 min; Start time: 0.1 min; CAS no: 106730; Active phase: OV-101; Data type: Normal alkane RI; Authors: Stern, D.J.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Lundin, R.E.; Benson, M.E., Crude oleic acid volatiles, J. Agric. Food Chem., 33(2), 1985, 180-184., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 106730; 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
      1014 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 106730; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
      1005 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C (2min) => 2C/min => 150C => 4C/min => 250C; CAS no: 106730; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.R.; Flath, R.A.; Guntert, M.; Jennings, W., Nectarine volatiles: vacuum steam distillation versus headspace sampling, J. Agric. Food Chem., 36, 1988, 553-560., 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: 70 C; End T: 300 C; Start time: 5 min; CAS no: 106730; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Guy, I.; Vernin, G., Minor compounds from Cistus ladaniferus L. essential oil from esterel. 2. Acids and phenols, J. Essent. Oil Res., 8, 1996, 455-462.) NIST Spectra nist ri
      1009 (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: 106730; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.), in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s), American Chemical Society, Washington, DC, 1989, 223-237.) NIST Spectra nist ri
      1010 (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: 106730; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.), in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s), American Chemical Society, Washington, DC, 1989, 223-237.) NIST Spectra nist ri
      1009.5 (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: 4 K/min; Start T: 35 C; CAS no: 106730; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Allen, G.R.; Saxby, M.J., Gas chromatography of isomeric fatty acid methyl esters, J. Chromatogr., 37, 1968, 312-314., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2.5 m; Column type: Packed; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 106730; Active phase: OV-101; Carrier gas: N2; Substrate: Gas Chrom Q (100-120 mesh); Data type: Normal alkane RI; Authors: Wong, E.; Nixon, L.N.; Johnson, C.B., Volatile medium chain fatty acids and mutton flavor, J. Agric. Food Chem., 23(3), 1975, 495-498.) NIST Spectra nist ri
      1021 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>5C/min =>100C =>10C/min =>250C (9min); CAS no: 106730; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Beaulieu, J.C.; Lancaster, V.A., Correlating Volatile Compounds, Sensory Attributes, and Quality Parameters in Stored Fresh-Cut Cantaloupe, J. Agric. Food Chem., 55, 2007, 9503-9513.) NIST Spectra nist ri
      1026 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 106730; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hadaruga, N.G.; Hadaruga, D.I.; Paunescu, V.; Tatu, C.; Ordodi, V.L.; Bandur, G.; Lupea, A.X., Thermal stability of the linoleic acid/.alpha.- and .beta.-cyclodextrin complexes, Food Chem., 99, 2006, 500-508.) NIST Spectra nist ri
      1019.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(5min) =>5C/min =>140C =>15C/min =>250C; CAS no: 106730; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Thierry, A.; Maillard, M.-B.; Herve, C.; Richoux, R.; Lortal, S., Varied volatile compounds are produced by Propionibacterium freudenreichii in Emmental cheese, Food Chem., 87, 2004, 439-446.) NIST Spectra nist ri
      1014.8 (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: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 106730; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri
      1296 (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: 106730; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Ozek, T.; Kirimer, N.; Deliorman, D.; Ergun, F., Composition of the essential oils of Galium aparine L. and Galium odoratum (L.) Scop. from Turkey, J. Essent. Oil Res., 16, 2004, 305-307.) NIST Spectra nist ri
      1276 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 106730; 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
      1273 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 60C => 2C/min =>150C =>4C/min => 220C; CAS no: 106730; Active phase: Carbowax 20M; Carrier gas: N2; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F., Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia, J. Essent. Oil Res., 13(5), 2001, 314-318., 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; End time: 10 min; Start time: 10 min; CAS no: 106730; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suhardi, S.; Suzuki, M.; Yoshida, K.; Muto, T.; Fujita, A.; Watanbe, N., Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation, J. Agric. Food Chem., 50, 2002, 7627-7633.) NIST Spectra nist ri
      1279 (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: 30 C; End T: 180 C; Start time: 4 min; CAS no: 106730; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.), in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s), American Chemical Society, Washington, DC, 1989, 223-237.) NIST Spectra nist ri

    • Retention Index (Linear):

      1005 (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: 106730; 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.) NIST Spectra nist ri
      1004 (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: 106730; 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.) NIST Spectra nist ri
      1007 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 106730; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143., Program type: Complex; Column… (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 106730; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 106730; Active phase: SE-30; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri
      1008.6 (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: 8 K/min; Start T: 140 C; CAS no: 106730; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L., Nonlinear variation of sorption parameters of n-alkane homologs in temperature-programmed gas chromatography (TPGC) and new equation for calculation of retention indices, J. Hi. Res. Chromatogr., 20, 1997, 611-614.) NIST Spectra nist ri
      1008.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 140 C; CAS no: 106730; Active phase: SE-30; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Grigor’eva, D.N.; Golovnya, R.V.; Syomina, L.A., An equation for the calculation of retention indices in temperature-programmed gas chromatography with allowance for the nonlinear variation of the retention parameters of n-alkanes, Russ. Chem. Bull. (Engl. Transl.), 46(2), 1997, 309-313, In original 323-327.) NIST Spectra nist ri
      1008 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 106730; 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
      1027.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 106730; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1028.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 106730; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1026 (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: 280 C; Start time: 2 min; CAS no: 106730; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Campo, M.M.; Enser, M.; Mottram, D.S., Effect of lipid composition on meat-like model systems containing cysteine, ribose, and polyunsaturated fatty acids, J. Agric. Food Chem., 50, 2002, 1126-1132.) NIST Spectra nist ri
      1021 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C (1min) =;5C/min =; 100C =; 10C/min =; 250C (9min); CAS no: 106730; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 49, 2001, 1345-1352.) NIST Spectra nist ri
      1288 (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: 106730; 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
      1296 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =;10C/min =;80C =;2C/min =;240C; CAS no: 106730; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Romeo, V.; Ziino, M.; Giuffrrida, D.; Condurso, C.; Verzera, A., Flavour profile of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC?MS, Food Chem., 101, 2007, 1272-1278.) NIST Spectra nist ri
      1291 (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: 200 C; Start time: 5 min; CAS no: 106730; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Sumitani, H.; Suekane, S.; Nakatani, A.; Tatsuka, K., Changes in composition of volatile compounds in high pressure treated peach, J. Agric. Food Chem., 42(3), 1994, 785-790., 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: 106730; 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
      1301 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; End time: 30 min; CAS no: 106730; Active phase: LM-120; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pinto, A.B.; Guedes, C.M.; Moreira, R.F.A.; de Maria, C.A.B., Volatile constituents from headspace and aqueous solution of genipap (Genipa americana) fruit isolated by the solid-phase extraction method, Flavour Fragr. J., 21, 2006, 488-491.) NIST Spectra nist ri
      1284 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 33C(1.5min) =;1.5C/min=;60C(4min) =;2C/min =;100C =;8C/min =;220C(15min); CAS no: 106730; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Kaack, K.; Christensen, L.P.; Hughes, M.; Eder, R., The relationship between sensory quality and volatile compounds in raw juice processed from elderberries ( Sambucus nigra L.), Eur. Food Res. Technol., 221, 2005, 244-254.) NIST Spectra nist ri
      1292 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=;5C/min=;220(1min)=;5C/min=;300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 106730; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1299 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=;8C/min=;200(1min)=;5C/min=;300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 106730; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1302 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 106730; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri
      1282 (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: 106730; 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: 171.0±3.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 52.8±0.0 °C
Index of Refraction: 1.413
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 2
#H bond dono

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