ChemSpider 2D Image | (3aS,6R,7aR)-6-Ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylic acid | C12H16O3

(3aS,6R,7aR)-6-Ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylic acid

  • Molecular FormulaC12H16O3
  • Average mass208.254 Da
  • Monoisotopic mass208.109940 Da
  • ChemSpider ID110550783

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aS,6R,7aR)-6-Ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-carbonsäure [German] [ACD/IUPAC Name]
(3aS,6R,7aR)-6-Ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylic acid [ACD/IUPAC Name]
1H-Indene-4-carboxylic acid, 6-ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-, (3aS,6R,7aR)- [ACD/Index Name]
Acide (3aS,6R,7aR)-6-éthyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-indène-4-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 375.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 68.4±6.0 kJ/mol
Flash Point: 195.0±22.4 °C
Index of Refraction: 1.526
Molar Refractivity: 54.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 2.01
ACD/KOC (pH 5.5): 30.20
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 178.3±3.0 cm3

Click to predict properties on the Chemicalize site


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