ChemSpider 2D Image | [(1S)-3-Ethyl-1-(methoxycarbonyl)-2-cyclohexen-1-yl]acetic acid | C12H18O4

[(1S)-3-Ethyl-1-(methoxycarbonyl)-2-cyclohexen-1-yl]acetic acid

  • Molecular FormulaC12H18O4
  • Average mass226.269 Da
  • Monoisotopic mass226.120514 Da
  • ChemSpider ID78442297

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(1S)-3-Ethyl-1-(methoxycarbonyl)-2-cyclohexen-1-yl]acetic acid [ACD/IUPAC Name]
[(1S)-3-Ethyl-1-(methoxycarbonyl)-2-cyclohexen-1-yl]essigsäure [German] [ACD/IUPAC Name]
2-Cyclohexene-1-acetic acid, 3-ethyl-1-(methoxycarbonyl)-, (1S)- [ACD/Index Name]
Acide [(1S)-3-éthyl-1-(méthoxycarbonyl)-2-cyclohexén-1-yl]acétique [French] [ACD/IUPAC Name]
(−)-petchioic B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 343.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.6±6.0 kJ/mol
Flash Point: 126.6±19.4 °C
Index of Refraction: 1.485
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 10.60
ACD/KOC (pH 5.5): 102.31
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.61
Polar Surface Area: 64 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 203.6±3.0 cm3

Click to predict properties on the Chemicalize site


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