ChemSpider 2D Image | (4S)-3,4-Bis(hydroxymethyl)-5,5-dimethyl-2-cyclohexen-1-one | C10H16O3

(4S)-3,4-Bis(hydroxymethyl)-5,5-dimethyl-2-cyclohexen-1-one

  • Molecular FormulaC10H16O3
  • Average mass184.232 Da
  • Monoisotopic mass184.109940 Da
  • ChemSpider ID23329565

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(4S)-3,4-Bis(hydroxymethyl)-5,5-dimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
(4S)-3,4-Bis(hydroxymethyl)-5,5-dimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
(4S)-3,4-Bis(hydroxyméthyl)-5,5-diméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 3,4-bis(hydroxymethyl)-5,5-dimethyl-, (4S)- [ACD/Index Name]
(4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL444130/
Jasminodiol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 346.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.4±6.0 kJ/mol
Flash Point: 177.5±21.1 °C
Index of Refraction: 1.491
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.43
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.43
Polar Surface Area: 58 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 169.8±3.0 cm3

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