ChemSpider 2D Image | 8-[(2R,3S)-3-Octyl-2-oxiranyl]octanoatato | C18H33O3

8-[(2R,3S)-3-Octyl-2-oxiranyl]octanoatato

  • Molecular FormulaC18H33O3
  • Average mass297.453 Da
  • Monoisotopic mass297.243530 Da
  • ChemSpider ID76962992

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Oxiraneoctanoato, 3-octyl-, ion(1-), (2R,3S)- [ACD/Index Name]
8-[(2R,3S)-3-Octyl-2-oxiranyl]octanoat [German] [ACD/IUPAC Name]
8-[(2R,3S)-3-Octyl-2-oxiranyl]octanoatato [ACD/IUPAC Name]
8-[(2R,3S)-3-Octyl-2-oxiranyl]octanoate [French] [ACD/IUPAC Name]
(9R,10S)-9,10-epoxyoctadecanoate
(9R,10S)-9,10-epoxystearate
(9R,10S)-epoxy-octadecanoate
8-[(2R,3S)-3-octyloxiran-2-yl]octanoate
  • Miscellaneous

    • Chemical Class:

      A 9,10-epoxyoctadecanoate that is the conjugate base of (9R,10S)-9,10-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. ChEBI CHEBI:137460
      A 9,10-epoxyoctadecanoate that is the conjugate base of (9R,10S)-9,10-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species; at pH 7.3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:137460

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

Density:
Boiling Point: 422.9±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.3±6.0 kJ/mol
Flash Point: 141.1±14.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 3100.58
ACD/KOC (pH 5.5): 6516.68
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 49.72
ACD/KOC (pH 7.4): 104.50
Polar Surface Area: 53 Å2
Polarizability:
Surface Tension:
Molar Volume:

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