ChemSpider 2D Image | Methyl (5xi)-(6,6-~2~H_2_)abieta-8,11,13-trien-18-oate | C21H28D2O2

Methyl (5ξ)-(6,6-2H2)abieta-8,11,13-trien-18-oate

  • Molecular FormulaC21H28D2O2
  • Average mass316.474 Da
  • Monoisotopic mass316.237122 Da
  • ChemSpider ID8933133

  • defined stereocentres - 2 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(5ξ)-(6,6-2H2)Abiéta-8,11,13-trién-18-oate de méthyle [French] [ACD/IUPAC Name]
1-Phenanthrene-10-d-carboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-10-d-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R,4aS)- [ACD/Index Name]
Methyl (5ξ)-(6,6-2H2)abieta-8,11,13-trien-18-oate [ACD/IUPAC Name]
Methyl-(5ξ)-(6,6-2H2)abieta-8,11,13-trien-18-oat [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: 390.2±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 184.3±12.4 °C
Index of Refraction: 1.520
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 47562.14
ACD/KOC (pH 5.5): 77547.17
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 47562.14
ACD/KOC (pH 7.4): 77547.17
Polar Surface Area: 26 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 309.1±3.0 cm3

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