ChemSpider 2D Image | 4-[(1S)-2,6,6-Trimethyl-2-cyclohexen-1-yl]-2-butanone | C13H22O

4-[(1S)-2,6,6-Trimethyl-2-cyclohexen-1-yl]-2-butanone

  • Molecular FormulaC13H22O
  • Average mass194.313 Da
  • Monoisotopic mass194.167068 Da
  • ChemSpider ID34993434

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Butanone, 4-[(1S)-2,6,6-trimethyl-2-cyclohexen-1-yl]- [ACD/Index Name]
4-[(1S)-2,6,6-Trimethyl-2-cyclohexen-1-yl]-2-butanon [German] [ACD/IUPAC Name]
4-[(1S)-2,6,6-Trimethyl-2-cyclohexen-1-yl]-2-butanone [ACD/IUPAC Name]
4-[(1S)-2,6,6-Triméthyl-2-cyclohexén-1-yl]-2-butanone [French] [ACD/IUPAC Name]
250-657-4 [EINECS]
31499-72-6 [RN]
4-[(1R)-2,6,6-trimethyl-1-cyclohex-2-enyl]butan-2-one
Dihydro-α-ionone
UNII-20P9Z50AR5

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

Density: 0.9±0.1 g/cm3
Boiling Point: 257.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 91.1±5.6 °C
Index of Refraction: 1.448
Molar Refractivity: 59.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 600.67
ACD/KOC (pH 5.5): 3392.75
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 600.67
ACD/KOC (pH 7.4): 3392.75
Polar Surface Area: 17 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 223.9±3.0 cm3

Click to predict properties on the Chemicalize site


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