ChemSpider 2D Image | (1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl butyrate | C14H26O2

(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl butyrate

  • Molecular FormulaC14H26O2
  • Average mass226.355 Da
  • Monoisotopic mass226.193283 Da
  • ChemSpider ID28185186

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl butyrate [ACD/IUPAC Name]
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
Butyrate de (1S,2R,5S)-2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 262.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 117.7±6.0 °C
Index of Refraction: 1.452
Molar Refractivity: 66.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5568.36
ACD/KOC (pH 5.5): 16702.60
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5568.36
ACD/KOC (pH 7.4): 16702.60
Polar Surface Area: 26 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 30.3±5.0 dyne/cm
Molar Volume: 246.7±5.0 cm3

Click to predict properties on the Chemicalize site


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