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Search term: 22913806 (Found by CSID)
ChemSpider 2D Image | (1S,2S,5R)-2-Hydroxy-5-isopropenyl-2-methylcyclohexyl benzoate | C17H22O3

(1S,2S,5R)-2-Hydroxy-5-isopropenyl-2-methylcyclohexyl benzoate

  • Molecular FormulaC17H22O3
  • Average mass274.355 Da
  • Monoisotopic mass274.156891 Da
  • ChemSpider ID22913806

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2S,5R)-2-Hydroxy-5-isopropenyl-2-methylcyclohexyl benzoate [ACD/IUPAC Name]
(1S,2S,5R)-2-Hydroxy-5-isopropenyl-2-methylcyclohexyl-benzoat [German] [ACD/IUPAC Name]
1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-, 2-benzoate, (1S,2S,4R)- [ACD/Index Name]
Benzoate de (1S,2S,5R)-2-hydroxy-5-isopropényl-2-méthylcyclohexyle [French] [ACD/IUPAC Name]
[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] benzoate
Compound NP-009976

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

Density: 1.1±0.1 g/cm3
Boiling Point: 381.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 151.9±20.7 °C
Index of Refraction: 1.543
Molar Refractivity: 78.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 657.78
ACD/KOC (pH 5.5): 3620.65
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 657.78
ACD/KOC (pH 7.4): 3620.65
Polar Surface Area: 47 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 42.2±5.0 dyne/cm
Molar Volume: 249.1±5.0 cm3

Click to predict properties on the Chemicalize site


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