ChemSpider 2D Image | (1S)-4-[(3S)-3-Hydroxybutyl]-3-(hydroxymethyl)-5,5-dimethyl-3-cyclohexen-1-ol | C13H24O3

(1S)-4-[(3S)-3-Hydroxybutyl]-3-(hydroxymethyl)-5,5-dimethyl-3-cyclohexen-1-ol

  • Molecular FormulaC13H24O3
  • Average mass228.328 Da
  • Monoisotopic mass228.172546 Da
  • ChemSpider ID30823261

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S)-4-[(3S)-3-Hydroxybutyl]-3-(hydroxymethyl)-5,5-dimethyl-3-cyclohexen-1-ol [German] [ACD/IUPAC Name]
(1S)-4-[(3S)-3-Hydroxybutyl]-3-(hydroxymethyl)-5,5-dimethyl-3-cyclohexen-1-ol [ACD/IUPAC Name]
(1S)-4-[(3S)-3-Hydroxybutyl]-3-(hydroxyméthyl)-5,5-diméthyl-3-cyclohexén-1-ol [French] [ACD/IUPAC Name]
1-Cyclohexene-1-propanol, 4-hydroxy-2-(hydroxymethyl)-α,6,6-trimethyl-, (αS,4S)- [ACD/Index 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: 381.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.8±6.0 kJ/mol
Flash Point: 178.7±21.1 °C
Index of Refraction: 1.503
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.42
ACD/KOC (pH 5.5): 332.64
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.42
ACD/KOC (pH 7.4): 332.64
Polar Surface Area: 61 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 218.2±3.0 cm3

Click to predict properties on the Chemicalize site


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