ChemSpider 2D Image | (2Z,3S,3aS,7aR)-3-Hydroxy-3,6-dimethyl-2-(3-methyl-2-buten-1-ylidene)-3,3a,7,7a-tetrahydro-1-benzofuran-4(2H)-one | C15H20O3

(2Z,3S,3aS,7aR)-3-Hydroxy-3,6-dimethyl-2-(3-methyl-2-buten-1-ylidene)-3,3a,7,7a-tetrahydro-1-benzofuran-4(2H)-one

  • Molecular FormulaC15H20O3
  • Average mass248.318 Da
  • Monoisotopic mass248.141251 Da
  • ChemSpider ID21185061

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2Z,3S,3aS,7aR)-3-Hydroxy-3,6-dimethyl-2-(3-methyl-2-buten-1-yliden)-3,3a,7,7a-tetrahydro-1-benzofuran-4(2H)-on [German] [ACD/IUPAC Name]
(2Z,3S,3aS,7aR)-3-Hydroxy-3,6-dimethyl-2-(3-methyl-2-buten-1-ylidene)-3,3a,7,7a-tetrahydro-1-benzofuran-4(2H)-one [ACD/IUPAC Name]
(2Z,3S,3aS,7aR)-3-Hydroxy-3,6-diméthyl-2-(3-méthyl-2-butén-1-ylidène)-3,3a,7,7a-tétrahydro-1-benzofuran-4(2H)-one [French] [ACD/IUPAC Name]
4(2H)-Benzofuranone, 3,3a,7,7a-tetrahydro-3-hydroxy-3,6-dimethyl-2-(3-methyl-2-buten-1-ylidene)-, (2Z,3S,3aS,7aR)- [ACD/Index Name]
30557-81-4 [RN]
bisabolangelone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 396.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.7±6.0 kJ/mol
Flash Point: 145.0±21.4 °C
Index of Refraction: 1.583
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.35
ACD/KOC (pH 5.5): 678.15
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.35
ACD/KOC (pH 7.4): 678.15
Polar Surface Area: 47 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 215.1±3.0 cm3

Click to predict properties on the Chemicalize site


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