ChemSpider 2D Image | 1,3-Octadiene | C8H14

1,3-Octadiene

  • Molecular FormulaC8H14
  • Average mass110.197 Da
  • Monoisotopic mass110.109550 Da
  • ChemSpider ID20481629

More details:

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

1,3-Octadien [German] [ACD/IUPAC Name]
1,3-Octadiene [ACD/Index Name] [ACD/IUPAC Name]
1,3-Octadiène [French] [ACD/IUPAC Name]
1,cis-3-octadiene
1002-33-1 [RN]
Octa-1,3-diene
63597-41-1 [RN]
octadiene

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

  • Gas Chromatography

    • Retention Index (Kovats):

      777.1 (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: 1002331; 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

    • Retention Index (Normal Alkane):

      820 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 225 C; Start time: 1 min; CAS no: 1002331; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: del Rosario, R.; de Lumen, B.O.; Habu, T.; Flath, R.A.; Mon, T.R.; Teranishi, R., Comparison of headspace volatiles from winged beans and soybeans, J. Agric. Food Chem., 32, 1984, 1011-1015.) NIST Spectra nist ri
      822 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 225 C; Start time: 1 min; CAS no: 1002331; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: del Rosario, R.; de Lumen, B.O.; Habu, T.; Flath, R.A.; Mon, T.R.; Teranishi, R., Comparison of headspace volatiles from winged beans and soybeans, J. Agric. Food Chem., 32, 1984, 1011-1015.) NIST Spectra nist ri
      827 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 200 C; Start time: 2 min; CAS no: 1002331; Active phase: HP-5; Data type: Normal alkane RI; Authors: Larsen, T.O.; Frisvad, J.C., Characterization of volatile metabolites from 47 Penicillium taxa, Mycol. Res., 99(10), 1995, 1153-1166.) NIST Spectra nist ri
      830 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 200 C; Start time: 2 min; CAS no: 1002331; Active phase: HP-5; Data type: Normal alkane RI; Authors: Larsen, T.O.; Frisvad, J.C., Characterization of volatile metabolites from 47 Penicillium taxa, Mycol. Res., 99(10), 1995, 1153-1166.) NIST Spectra nist ri
      829 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 200 C; Start time: 2 min; CAS no: 1002331; Active phase: HP-5; Data type: Normal alkane RI; Authors: Larsen, T.O.; Frisvad, J.C., Comparison of different methods for collection of volatile chemical markers from fungi, J. Microbiol. Methods, 24, 1995, 135-144.) NIST Spectra nist ri
      954 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 50C(6min) => 1C/min => 130C => 10C/min => 240C (15min); CAS no: 1002331; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Piveteau, F.; le Guen, S.; Gandemer, G.; Baud, J.-P.; Demaimay, M., Aroma of fresh oysters Crassostrea gigas: composition and aroma notes, J. Agric. Food Chem., 48, 2000, 4851-4857.) NIST Spectra nist ri
      958 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 50C(6min) => 1C/min => 130C => 10C/min => 240C (15min); CAS no: 1002331; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Piveteau, F.; le Guen, S.; Gandemer, G.; Baud, J.-P.; Demaimay, M., Aroma of fresh oysters Crassostrea gigas: composition and aroma notes, J. Agric. Food Chem., 48, 2000, 4851-4857.) NIST Spectra nist ri

    • Retention Index (Linear):

      827 (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: 1002331; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Hierro, E., Two-fibre solid-phase microextraction combined with gas chromatography-mass spectrometry for the analysis of volatile aroma compounds in cooked pork, J. Chromatogr. A, 905, 2000, 233-240., 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: 230 C; End time: 10 min; Start time: 2 min; CAS no: 1002331; Active phase: SPB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 1154, 2007, 331-341.) NIST Spectra nist ri
      826 (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: 4 K/min; Start T: 40 C; End T: 260 C; End time: 10 min; Start time: 2 min; CAS no: 1002331; Active phase: DB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Methven L.; Tsoukka M.; Oruna-Concha M.J.; Parker J.K.; Mottram D.S., Influence of sulfur amino acids on the volatile and nonvolatile components of cooked salmon (Salmo salar), J. Agric. Food Chem., 55, 2007, 1427-1436.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.7±0.1 g/cm3
Boiling Point: 127.6±7.0 °C at 760 mmHg
Vapour Pressure: 13.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.0±0.8 kJ/mol
Flash Point: 17.2±13.0 °C
Index of Refraction: 1.434
Molar Refractivity: 38.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 332.13
ACD/KOC (pH 5.5): 2220.01
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 332.13
ACD/KOC (pH 7.4): 2220.01
Polar Surface Area: 0 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 22.9±3.0 dyne/cm
Molar Volume: 149.3±3.0 cm3

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