ChemSpider 2D Image | 2-[(1R,6S)-6-(2-Hydroxy-2-propanyl)-3-methyl-2-cyclohexen-1-yl]-5-pentyl-1,3-benzenediol | C21H32O3

2-[(1R,6S)-6-(2-Hydroxy-2-propanyl)-3-methyl-2-cyclohexen-1-yl]-5-pentyl-1,3-benzenediol

  • Molecular FormulaC21H32O3
  • Average mass332.477 Da
  • Monoisotopic mass332.235138 Da
  • ChemSpider ID28425580

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,3-Benzenediol, 2-[(1R,6S)-6-(1-hydroxy-1-methylethyl)-3-methyl-2-cyclohexen-1-yl]-5-pentyl- [ACD/Index Name]
2-[(1R,6S)-6-(2-Hydroxy-2-propanyl)-3-methyl-2-cyclohexen-1-yl]-5-pentyl-1,3-benzenediol [ACD/IUPAC Name]
2-[(1R,6S)-6-(2-Hydroxy-2-propanyl)-3-méthyl-2-cyclohexén-1-yl]-5-pentyl-1,3-benzènediol [French] [ACD/IUPAC Name]
2-[(1R,6S)-6-(2-Hydroxy-2-propanyl)-3-methyl-2-cyclohexen-1-yl]-5-pentyl-1,3-benzoldiol [German] [ACD/IUPAC Name]
139561-95-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 488.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 217.1±20.3 °C
Index of Refraction: 1.553
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 14144.72
ACD/KOC (pH 5.5): 32551.74
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 14065.53
ACD/KOC (pH 7.4): 32369.51
Polar Surface Area: 61 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 308.4±3.0 cm3

Click to predict properties on the Chemicalize site


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