ChemSpider 2D Image | (6S,8aR)-3,5,5-Trimethyl-8-methylene-1,2,4,5,6,7,8,8a-octahydro-6-azulenyl 4-chlorobenzoate | C21H25ClO2

(6S,8aR)-3,5,5-Trimethyl-8-methylene-1,2,4,5,6,7,8,8a-octahydro-6-azulenyl 4-chlorobenzoate

  • Molecular FormulaC21H25ClO2
  • Average mass344.875 Da
  • Monoisotopic mass344.154297 Da
  • ChemSpider ID62623714

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6S,8aR)-3,5,5-Trimethyl-8-methylen-1,2,4,5,6,7,8,8a-octahydro-6-azulenyl-4-chlorbenzoat [German] [ACD/IUPAC Name]
(6S,8aR)-3,5,5-Trimethyl-8-methylene-1,2,4,5,6,7,8,8a-octahydro-6-azulenyl 4-chlorobenzoate [ACD/IUPAC Name]
4-Chlorobenzoate de (6S,8aR)-3,5,5-triméthyl-8-méthylène-1,2,4,5,6,7,8,8a-octahydro-6-azulényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-, (3aR,6S)-2,3,3a,4,5,6,7,8-octahydro-1,7,7-trimethyl-4-methylene-6-azulenyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 428.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 215.6±22.8 °C
Index of Refraction: 1.561
Molar Refractivity: 97.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 6.97
ACD/BCF (pH 5.5): 116380.91
ACD/KOC (pH 5.5): 147141.95
ACD/LogD (pH 7.4): 6.97
ACD/BCF (pH 7.4): 116380.91
ACD/KOC (pH 7.4): 147141.95
Polar Surface Area: 26 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 41.5±5.0 dyne/cm
Molar Volume: 301.8±5.0 cm3

Click to predict properties on the Chemicalize site


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