ChemSpider 2D Image | 4-[(1R,6R)-6-Isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-[(2,2,3,3,4,4,5,5,5-~2~H_9_)pentyl]-1,3-benzenediol | C21H21D9O2

4-[(1R,6R)-6-Isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-[(2,2,3,3,4,4,5,5,5-2H9)pentyl]-1,3-benzenediol

  • Molecular FormulaC21H21D9O2
  • Average mass323.517 Da
  • Monoisotopic mass323.281067 Da
  • ChemSpider ID58781328

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

1,3-Benzenediol, 4-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-(pentyl-2,2,3,3,4,4,5,5,5-d9)- [ACD/Index Name]
4-[(1R,6R)-6-Isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-[(2,2,3,3,4,4,5,5,5-2H9)pentyl]-1,3-benzenediol [ACD/IUPAC Name]
4-[(1R,6R)-6-Isopropényl-3-méthyl-2-cyclohexén-1-yl]-5-[(2,2,3,3,4,4,5,5,5-2H9)pentyl]-1,3-benzènediol [French] [ACD/IUPAC Name]
4-[(1R,6R)-6-Isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-[(2,2,3,3,4,4,5,5,5-2H9)pentyl]-1,3-benzoldiol [German] [ACD/IUPAC 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: 446.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 196.7±23.3 °C
Index of Refraction: 1.545
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.43
ACD/BCF (pH 5.5): 45343.91
ACD/KOC (pH 5.5): 74939.63
ACD/LogD (pH 7.4): 6.43
ACD/BCF (pH 7.4): 45125.13
ACD/KOC (pH 7.4): 74578.05
Polar Surface Area: 40 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 306.6±3.0 cm3

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