ChemSpider 2D Image | (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl nicotinate | C16H23NO2

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

  • Molecular FormulaC16H23NO2
  • Average mass261.359 Da
  • Monoisotopic mass261.172882 Da
  • ChemSpider ID95600918

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl nicotinate [ACD/IUPAC Name]
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl-nicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
Nicotinate de (1R,2S,5R)-2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 347.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.7±20.4 °C
Index of Refraction: 1.513
Molar Refractivity: 75.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2352.55
ACD/KOC (pH 5.5): 9003.30
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2362.77
ACD/KOC (pH 7.4): 9042.43
Polar Surface Area: 39 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 250.3±5.0 cm3

Click to predict properties on the Chemicalize site


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