ChemSpider 2D Image | (4S)-4-Hydroxy-4-(3-hydroxybutyl)-3,5,5-trimethyl-2-cyclohexen-1-one | C13H22O3

(4S)-4-Hydroxy-4-(3-hydroxybutyl)-3,5,5-trimethyl-2-cyclohexen-1-one

  • Molecular FormulaC13H22O3
  • Average mass226.312 Da
  • Monoisotopic mass226.156891 Da
  • ChemSpider ID57618995

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(4S)-4-Hydroxy-4-(3-hydroxybutyl)-3,5,5-trimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
(4S)-4-Hydroxy-4-(3-hydroxybutyl)-3,5,5-trimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
(4S)-4-Hydroxy-4-(3-hydroxybutyl)-3,5,5-triméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxybutyl)-3,5,5-trimethyl-, (4S)- [ACD/Index Name]
22841-42-5 [RN]
blumenol B

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

Density: 1.0±0.1 g/cm3
Boiling Point: 359.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.0±6.0 kJ/mol
Flash Point: 185.1±24.4 °C
Index of Refraction: 1.494
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.44
ACD/KOC (pH 5.5): 160.25
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.44
ACD/KOC (pH 7.4): 160.25
Polar Surface Area: 58 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 216.5±3.0 cm3

Click to predict properties on the Chemicalize site


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