ChemSpider 2D Image | (3aS,7aR)-3a-Allyl-5-hydroxy-7a-methyl-3,3a,7,7a-tetrahydro-1H-indene-1,4(2H)-dione | C13H16O3

(3aS,7aR)-3a-Allyl-5-hydroxy-7a-methyl-3,3a,7,7a-tetrahydro-1H-indene-1,4(2H)-dione

  • Molecular FormulaC13H16O3
  • Average mass220.264 Da
  • Monoisotopic mass220.109940 Da
  • ChemSpider ID74163455

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,7aR)-3a-Allyl-5-hydroxy-7a-methyl-3,3a,7,7a-tetrahydro-1H-inden-1,4(2H)-dion [German] [ACD/IUPAC Name]
(3aS,7aR)-3a-Allyl-5-hydroxy-7a-methyl-3,3a,7,7a-tetrahydro-1H-indene-1,4(2H)-dione [ACD/IUPAC Name]
(3aS,7aR)-3a-Allyl-5-hydroxy-7a-méthyl-3,3a,7,7a-tétrahydro-1H-indène-1,4(2H)-dione [French] [ACD/IUPAC Name]
1H-Indene-1,4(2H)-dione, 3,3a,7,7a-tetrahydro-5-hydroxy-7a-methyl-3a-(2-propen-1-yl)-, (3aS,7aR)- [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: 376.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.2±6.0 kJ/mol
Flash Point: 195.7±24.4 °C
Index of Refraction: 1.569
Molar Refractivity: 59.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.35
ACD/KOC (pH 5.5): 145.07
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.80
ACD/KOC (pH 7.4): 134.19
Polar Surface Area: 54 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 180.6±3.0 cm3

Click to predict properties on the Chemicalize site


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