ChemSpider 2D Image | 4-[(2R,3R)-4-(1,3-Benzodioxol-5-yl)-2,3-dimethylbutyl]-2-[(~2~H_3_)methyloxy]phenol | C20H21D3O4

4-[(2R,3R)-4-(1,3-Benzodioxol-5-yl)-2,3-dimethylbutyl]-2-[(2H3)methyloxy]phenol

  • Molecular FormulaC20H21D3O4
  • Average mass331.421 Da
  • Monoisotopic mass331.186279 Da
  • ChemSpider ID58781835

  • 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

4-[(2R,3R)-4-(1,3-Benzodioxol-5-yl)-2,3-dimethylbutyl]-2-[(2H3)methyloxy]phenol [German] [ACD/IUPAC Name]
4-[(2R,3R)-4-(1,3-Benzodioxol-5-yl)-2,3-dimethylbutyl]-2-[(2H3)methyloxy]phenol [ACD/IUPAC Name]
4-[(2R,3R)-4-(1,3-Benzodioxol-5-yl)-2,3-diméthylbutyl]-2-[(2H3)méthyloxy]phénol [French] [ACD/IUPAC Name]
Phenol, 4-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-(methyl-d3-oxy)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 467.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 236.2±27.3 °C
Index of Refraction: 1.574
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1631.94
ACD/KOC (pH 5.5): 6938.24
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1629.36
ACD/KOC (pH 7.4): 6927.25
Polar Surface Area: 48 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 283.3±3.0 cm3

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