ChemSpider 2D Image | Methyl {(1S,2R)-3-oxo-2-[(2E)-2-penten-1-yl]cyclopentyl}acetate | C13H20O3

Methyl {(1S,2R)-3-oxo-2-[(2E)-2-penten-1-yl]cyclopentyl}acetate

  • Molecular FormulaC13H20O3
  • Average mass224.296 Da
  • Monoisotopic mass224.141251 Da
  • ChemSpider ID27472980
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

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

  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2349 (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: 60 C; End T: 180 C; Start time: 4 min; CAS no: 39924522; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Ito, Y.; Sugimoto, A.; Kakuda, T.; Kubota, K., Identification of potent odorants in Chinese jasmine green tea scented with flowers of Jasminum sambac, J. Agric. Food Chem., 50, 2002, 4878-4884.) NIST Spectra nist ri
      2253 (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: 39924522; Active phase: PEG-20M; Carrier gas: He; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Togari, N.; Kobayashi, A.; Aishima, T., Pattern recognition applied to gas chromatographic profiles of volatile components in three tea categories, Food Res. Int., 28(5), 1995, 495-502.) NIST Spectra nist ri
    • Retention Index (Linear):

      1614 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 30 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 60 C; End T: 290 C; End time: 10 min; Start time: 1 min; CAS no: 39924522; Active phase: HP-5MS; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Garland, S.M.; Menary, R.C.; Davies, N.W.; Oliver, G.S., Practical approaches to the analyses for pesticide residues in essential oils, A report for the Rural Industries Research and Development Corporation, RIRDC Publication No. 04/109, Rural Industries Research and Development Corporation, Barton, ACT, 2004.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 302.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 128.6±20.4 °C
Index of Refraction: 1.469
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 44.01
ACD/KOC (pH 5.5): 522.50
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 44.01
ACD/KOC (pH 7.4): 522.50
Polar Surface Area: 43 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 223.5±3.0 cm3

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