ChemSpider 2D Image | (2E)-3-[(4S,7R,7aR)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylate | C15H21O2


  • Molecular FormulaC15H21O2
  • Average mass233.327 Da
  • Monoisotopic mass233.154709 Da
  • ChemSpider ID28533243
  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2E)-3-[(4S,7R,7aR)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylate [ACD/IUPAC Name]
(2E)-3-[(4S,7R,7aR)-3,7-Diméthyl-2,4,5,6,7,7a-hexahydro-1H-indén-4-yl]-2-méthylacrylate [French] [ACD/IUPAC Name]
(2E)-3-[(4S,7R,7aR)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]methacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[(4S,7R,7aR)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, ion(1-), (2E)- [ACD/Index Name]
  • Miscellaneous
    • Chemical Class:

      A monocarboxylic acid anion that is the conjugate base of valerenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:68626

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

Boiling Point: 374.5±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 68.3±6.0 kJ/mol
Flash Point: 274.2±13.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 375.41
ACD/KOC (pH 5.5): 1519.44
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 6.18
ACD/KOC (pH 7.4): 25.02
Polar Surface Area: 40 Å2
Surface Tension:
Molar Volume:

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