ChemSpider 2D Image | 3-Methyl-1-pentene | C6H12

3-Methyl-1-pentene

  • Molecular FormulaC6H12
  • Average mass84.160 Da
  • Monoisotopic mass84.093903 Da
  • ChemSpider ID12429

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1-Pentene, 3-methyl- [ACD/Index Name]
3-Methyl-1-penten [German] [ACD/IUPAC Name]
3-Methyl-1-pentene [ACD/IUPAC Name]
3-Méthyl-1-pentène [French] [ACD/IUPAC Name]
3-Methylpent-1-en [German]
3-Methylpent-1-ene
13643-02-2 [RN]
1-Pentene, 3-methyl- (8CI)(9CI)
209-755-2 [EINECS]
212-076-4 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

111147_ALDRICH [DBID]
68470_FLUKA [DBID]
NSC 73909 [DBID]
NSC73909 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11/1/1965 12:00:00 AM Alfa Aesar L11525
      11-65 Alfa Aesar L11525
      3 Alfa Aesar L11525
      9-16-33-62 Alfa Aesar L11525
      Danger Alfa Aesar L11525
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar L11525
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L11525
      H225-H304 Alfa Aesar L11525
      Nov-65 Alfa Aesar L11525
      P210-P243-P301+P330+P331-P315 Alfa Aesar L11525
  • Gas Chromatography
    • Retention Index (Kovats):

      544 (estimated with error: 39) NIST Spectra mainlib_114404, replib_156570, replib_492
      557.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 250 um; Column length: 150 m; Column type: Capillary; Start T: 30 C; CAS no: 760203; Active phase: Methyl Silicone; Carrier gas: He; Data type: Kovats RI; Authors: Sojak, L.; Addova, G.; Kubinec, R.; Kraus, A.; Hu, G., Gas chromatographic-mass spectrometric characterization of all acyclic C5-C7 alkenes from fluid catalytic cracked gasoline using polydimethylsiloxane and squalane stationary phases, J. Chromatogr. A, 947, 2002, 103-117.) NIST Spectra nist ri
      562.7 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 760203; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      558 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 50 m; Column type: Capillary; Start T: 40 C; CAS no: 760203; Active phase: HP-PONA; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, D.L., Kovats Retention Indices of Selected Olefins on Bonded Phase Fused Silica Capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 7(9), 1984, 542-544., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 55 m; Column type: Capillary; Start T: 50 C; CAS no: 760203; Active phase: OV-1; Data type: Kovats RI; Authors: Anders, G.; Scheller, M.; Schuhler, C.; Struppe, H.G., Zur Vorausberechnung von Bruttoretentioszeiten bei temperaturprogramierter Gaschromatographie mit Hilfe isotherm bestimmter Retentionsindices und einer Anpassung an experimentelle Retentionszeiten, Chromatographia, 15(1), 1982, 43-47., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.264 mm; Column length: 60 m; Column type: Capillary; Start T: 40 C; CAS no: 760203; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, D.L., Kovats Retention Indices of Selected Olefins on Bonded Phase Fused Silica Capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 7(9), 1984, 542-544., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 42 C; CAS no: 760203; Active phase: SE-30; Data type: Kovats RI; Authors: Rudenko, G.I.; Mal'tsev, V.V.; Studenichnik, V.N.; Ustinov, E.P., Gas chromatographic analysis of volatile substances evolved into atmosphere from polymer materials, Zh. Anal. Khim., 40(6), 1985, 1119-1127., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 760203; Active phase: OV-101; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-101 and SP-2100 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6(10), 1983, 577-580., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 760203; Active phase: OV-101; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-101 and SP-2100 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6(10), 1983, 577-580.) NIST Spectra nist ri
      556 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 120 m; Column type: Capillary; Start T: 100 C; CAS no: 760203; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lulova, N.I.; Leont'eva, S.A.; Timofeeva, A.N., Gas-chromatographic method of determination of individual hydrocarbons in catalytic cracking gasolines, in Proceedings of All-Union Research Institute on Oil Processes. Vol.18, All-Union Research Institute on Oil Processes, Moscow, 1976, 30-53., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 30 C; CAS no: 760203; Active phase: OV-101; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-101 and SP-2100 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6(10), 1983, 577-580.) NIST Spectra nist ri
      557 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 760203; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 40 C; CAS no: 760203; Active phase: OV-101; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-101 and SP-2100 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6(10), 1983, 577-580.) NIST Spectra nist ri
      559 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 760203; Active phase: OV-101; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-101 and SP-2100 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6(10), 1983, 577-580., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 760203; Active phase: OV-101; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-101 and SP-2100 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6(10), 1983, 577-580.) NIST Spectra nist ri
      561 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 760203; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      557.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 760203; Active phase: SE-30; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      558.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 30 C; CAS no: 760203; Active phase: OV-1; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      558.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 760203; Active phase: SE-30; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      558.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 40 C; CAS no: 760203; Active phase: OV-1; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      559.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 760203; Active phase: SE-30; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      559.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 760203; Active phase: OV-1; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      559.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 760203; Active phase: SE-30; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      559.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 760203; Active phase: OV-1; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      560.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 40 C; CAS no: 760203; Active phase: SE-30; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      560.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 760203; Active phase: OV-1; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      560.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 30 C; CAS no: 760203; Active phase: SE-30; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      561.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 760203; Active phase: OV-1; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      549 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 25 C; CAS no: 760203; Active phase: Squalane; Data type: Kovats RI; Authors: Hilal, S.H.; Carreira, L.A.; Karickhoff, S.W.; Melton, C.M., Estimation of Gas-Liquid Chromatographic Retention Times from Molecular Structure, J. Chromatogr. A, 662, 1994, 269-280., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.50 mm; Column length: 150 m; Column type: Capillary; Start T: 40 C; CAS no: 760203; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Nijs, H.H.; Jacobs, P.A., On-Line Single Run Analysis of Effluents from a Fischer-Tropsch Reactor, J. Chromatogr. Sci., 19, 1981, 40-45.) NIST Spectra nist ri
      549.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 250 um; Column length: 93 m; Column type: Capillary; Start T: 30 C; CAS no: 760203; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Sojak, L.; Addova, G.; Kubinec, R.; Kraus, A.; Hu, G., Gas chromatographic-mass spectrometric characterization of all acyclic C5-C7 alkenes from fluid catalytic cracked gasoline using polydimethylsiloxane and squalane stationary phases, J. Chromatogr. A, 947, 2002, 103-117.) NIST Spectra nist ri
      551.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 760203; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane, Ind. Eng. Chem. Prod. Res. Dev., 18(2), 1979, 135-142., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 760203; Active phase: Squalane; Data type: Kovats RI; Authors: Papazova, D.; Milina, R.; Dimov, N., Comparative evaluation of retention of hydrocarbons present in the C5-petroleum fraction of methylsilicone and squalane phases, Chromatographia, 25(3), 1988, 177-180.) NIST Spectra nist ri
      561.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 30 C; CAS no: 760203; Active phase: OV-3; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific retention volumes and retention indices of selected hydrocarbon solutes with OV-3, OV-7, OV-11, OV-17, OV-22, and OV-25 polymethylphenylsiloxane solvents, J. Hi. Res. Chromatogr., 6, 1983, 669-679.) NIST Spectra nist ri
      561.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 40 C; CAS no: 760203; Active phase: OV-3; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific retention volumes and retention indices of selected hydrocarbon solutes with OV-3, OV-7, OV-11, OV-17, OV-22, and OV-25 polymethylphenylsiloxane solvents, J. Hi. Res. Chromatogr., 6, 1983, 669-679.) NIST Spectra nist ri
      562 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 760203; Active phase: OV-3; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific retention volumes and retention indices of selected hydrocarbon solutes with OV-3, OV-7, OV-11, OV-17, OV-22, and OV-25 polymethylphenylsiloxane solvents, J. Hi. Res. Chromatogr., 6, 1983, 669-679.) NIST Spectra nist ri
      562.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 760203; Active phase: OV-3; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific retention volumes and retention indices of selected hydrocarbon solutes with OV-3, OV-7, OV-11, OV-17, OV-22, and OV-25 polymethylphenylsiloxane solvents, J. Hi. Res. Chromatogr., 6, 1983, 669-679.) NIST Spectra nist ri
      563 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 760203; Active phase: OV-3; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific retention volumes and retention indices of selected hydrocarbon solutes with OV-3, OV-7, OV-11, OV-17, OV-22, and OV-25 polymethylphenylsiloxane solvents, J. Hi. Res. Chromatogr., 6, 1983, 669-679.) NIST Spectra nist ri
      563.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 760203; Active phase: OV-3; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific retention volumes and retention indices of selected hydrocarbon solutes with OV-3, OV-7, OV-11, OV-17, OV-22, and OV-25 polymethylphenylsiloxane solvents, J. Hi. Res. Chromatogr., 6, 1983, 669-679.) NIST Spectra nist ri
      553 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 760203; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 760203; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane, Ind. Eng. Chem. Prod. Res. Dev., 18(2), 1979, 135-142.) NIST Spectra nist ri
      551.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 760203; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 1. Pyrolysis of heptane, Ind. Eng. Chem. Prod. Res. Dev., 18(1), 1979, 30-37.) NIST Spectra nist ri
      552.9 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 760203; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 1. Pyrolysis of heptane, Ind. Eng. Chem. Prod. Res. Dev., 18(1), 1979, 30-37.) NIST Spectra nist ri
      554 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 300 ft; Column type: Capillary; Start T: 40 C; CAS no: 760203; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Matukuma, A., Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data, Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 7, 1969, 55-75., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 760203; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 80 C; CAS no: 760203; Active phase: Squalane; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J.E., Topological analysis of gas-liquid chromatographic behavior of alkenes, Anal. Chem., 49(6), 1977, 747-756.) NIST Spectra nist ri
      551 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 760203; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 760203; Active phase: Squalane; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J.-E., New Perspectives in the Prediction of Kovats Indices, J. Chromatogr., 126, 1976, 171-189.) NIST Spectra nist ri
      549.33 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 27 C; CAS no: 760203; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G.; Dielmann, G., Identification by means of retention parameters, J. Chromatogr. Sci., 11, 1973, 151-159.) NIST Spectra nist ri
      550 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 760203; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      552 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 760203; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      555 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 760203; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 m; Column type: Packed; Start T: 26 C; CAS no: 760203; Active phase: Squalane; Data type: Kovats RI; Authors: Zulaica, J.; Guiochon, G., Analyse des hauts polymeres par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application a quelques hydrocarbures macromoleculaires purs, Bull. Soc. Chim. Fr., 4, 1966, 1351-1363.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      548 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 15 min; CAS no: 760203; Active phase: PONA; Carrier gas: Nitrogen; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Zhang, X.; Ding, L.; Sun, Z.; Song, L.; Sun, T., Study on quantitative structure-retention relationships for hydrocarbons in FCC gasoline, Chromatographia, 70(3/4), 2009, 511-518.) NIST Spectra nist ri
      584 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 15 min; CAS no: 760203; Active phase: PONA; Carrier gas: Nitrogen; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Zhang, X.; Ding, L.; Sun, Z.; Song, L.; Sun, T., Study on quantitative structure-retention relationships for hydrocarbons in FCC gasoline, Chromatographia, 70(3/4), 2009, 511-518.) NIST Spectra nist ri
      555 (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: 2 K/min; Start T: -20 C; CAS no: 760203; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Ramnas, O.; Ostermark, U.; Peterson, G., Characterization of sixty alkenes in a cat-cracked gasoline naphtha by gas chromatography, Chromatographia, 38(3/4), 1994, 222-226., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 760203; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408.) NIST Spectra nist ri
      554 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 760203; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      559 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 760203; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 100 C; Start time: 6 min; CAS no: 760203; Active phase: OV-101; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C, Proc. Estonian Acad. Sci. Chem., 48(1), 1999, 30-39.) NIST Spectra nist ri
      563 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 20 ft; Column type: Packed; Description: 50C910min)=>20C/min=>90(6min)=>10C/min=>150C(hold); CAS no: 760203; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 57, 1971, 1-10., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 100 m; Column type: Capillary; CAS no: 760203; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Perkin Elmer Instruments, Detailed hydrocarbon analysis (DHAX) Model 4015, 2002.) NIST Spectra nist ri
      557 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 760203; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902.) NIST Spectra nist ri
      606.4 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Description: 35 0C (13 min) ^ 10 0C/min -> 45 0C (15 min) ^ 1 0C/min -> 60 0C (15 min) ^ 1.9 0C/min -> 200 0C; CAS no: 760203; Active phase: RTX-1 PONA; Carrier gas: He; Phase thickness: 0.5 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
      560 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 760203; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Spieksma, W., Determination of vapor liquid equilibrium from the Kovats retention index on dimethylsilicone using the Wilson mixing tool, J. Hi. Res. Chromatogr., 22(10), 1999, 565-588.) NIST Spectra nist ri
      546 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 760203; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568.) NIST Spectra nist ri
      591 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 115 m; Column type: Capillary; Start T: 40 C; CAS no: 760203; Active phase: Methyl Silicone; Phase thickness: 0.30 um; Data type: Normal alkane RI; Authors: Meng, W.; Liu, C., Gas chromatographic analysis of alkene imourities in solvent naphtha, China Synth. Rubber Ind., 14(2), 1991, 109-111.) NIST Spectra nist ri
      592 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 115 m; Column type: Capillary; CAS no: 760203; Active phase: Methyl Silicone; Phase thickness: 0.30 um; Data type: Normal alkane RI; Authors: Meng, W.; Liu, C., Gas chromatographic analysis of alkene imourities in solvent naphtha, China Synth. Rubber Ind., 14(2), 1991, 109-111.) NIST Spectra nist ri
      550.3 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 93 m; Column type: Capillary; Start T: 40 C; CAS no: 760203; Active phase: Squalane; Carrier gas: He; Data type: Normal alkane RI; Authors: Sojak, L.; Addova, G.; Kubinec, R.; Ruman, J.; Hu, G., GC-MS characterization of all acyclic C5-C7 alkenes from FCC gasoline using squalane stationary phase, Petroleum and Coal, 42(3-4), 2000, 188-194.) NIST Spectra nist ri
      543 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; Start time: 2 min; CAS no: 760203; Active phase: SE-54; Data type: Normal alkane RI; Authors: Guan, Y.; Li, L.; Zhou, L., Live retention database for compound identification in capillary gas chromatography, Chin. J. Chromatogr., 13(5), 1995, 851-857.) NIST Spectra nist ri
      551 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Description: 25C(5min)=>2C/min=>35=>4C/min=>95C(hold); CAS no: 760203; Active phase: Squalane; Carrier gas: N2; Substrate: Embacel; Data type: Normal alkane RI; Authors: Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 57, 1971, 1-10., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 760203; Active phase: Squalane; Data type: Normal alkane RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und Struktur Chemischer Verbindungen. II. Methylverzweigungen und Doppelbindungen in Offenkettigen Kohlenwasserstoffen, J. Chromatogr., 23, 1966, 1-17.) NIST Spectra nist ri
    • Retention Index (Linear):

      556.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 250 um; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 200 C; CAS no: 760203; Active phase: Methyl Silicone; Carrier gas: He; Data type: Linear RI; Authors: Sojak, L.; Addova, G.; Kubinec, R.; Kraus, A.; Hu, G., Gas chromatographic-mass spectrometric characterization of all acyclic C5-C7 alkenes from fluid catalytic cracked gasoline using polydimethylsiloxane and squalane stationary phases, J. Chromatogr. A, 947, 2002, 103-117.) NIST Spectra nist ri
      554 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 4 K/min; Start T: -40 C; End T: 230 C; CAS no: 760203; Active phase: Ultra-1; Data type: Linear RI; Authors: Olson, K.L.; Sinkevitch, R.M.; Sloane, T.M., Speciation and Quantitation of Hydrocarbons in Gasoline Engine Exhaust, J. Chromatogr. Sci., 30, 1992, 500-508.) NIST Spectra nist ri
      548 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 760203; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      545 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C=>5K/min=120C=>10C/min=>270C; CAS no: 760203; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Zaikin, V.G.; Borisov, R.S., Chromatographic-mass spectrometric analysis of Fishcer-Tropsch synthesis products, J. Anal. Chem. USSR (Engl. Transl.), 57(6), 2002, 544-551, In original 653-660.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 56.2±7.0 °C at 760 mmHg
Vapour Pressure: 242.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.7±0.8 kJ/mol
Flash Point: -28.9±0.0 °C
Index of Refraction: 1.395
Molar Refractivity: 29.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 137.02
ACD/KOC (pH 5.5): 1177.96
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 137.02
ACD/KOC (pH 7.4): 1177.96
Polar Surface Area: 0 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 19.1±3.0 dyne/cm
Molar Volume: 123.0±3.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  54.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -107.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  262  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -153 deg C
    BP  (exp database):  54.2 deg C
    VP  (exp database):  2.69E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  87.64
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.310E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  1.167  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0132  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4799
   Biowin6 (MITI Non-Linear Model):   0.6342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3165
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6335
     BioHC Half-Life (days)     :   4.3000

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.59E+004 Pa (269 mm Hg)
  Log Koa (Koawin est  ): 1.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-011 
       Octanol/air (Koa) model:  2.01E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.02E-009 
       Mackay model           :  6.69E-009 
       Octanol/air (Koa) model:  1.61E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1696 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.254 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.86E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 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 = 1.670 (BCF = 46.79)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.359 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9376  hours   (56.26 min)
    Half-Life from Model Lake :      87.15  hours   (3.631 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.30  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.98  percent
    Total to Air:               96.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.23            6.2          1000       
   Water     84.5            360          1000       
   Soil      4.67            720          1000       
   Sediment  1.64            3.24e+003    0          
     Persistence Time: 72.7 hr




                    

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