ChemSpider 2D Image | (3S,3aR,4R,7S,7aS)-3-Acetyl-hexahydro-7-isopropyl-4-methylbenzofuran-2(3H)-one | C14H22O3

(3S,3aR,4R,7S,7aS)-3-Acetyl-hexahydro-7-isopropyl-4-methylbenzofuran-2(3H)-one

  • Molecular FormulaC14H22O3
  • Average mass238.323 Da
  • Monoisotopic mass238.156891 Da
  • ChemSpider ID25942174

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,3aR,4R,7S,7aS)-3-Acetyl-7-isopropyl-4-methylhexahydro-1-benzofuran-2(3H)-on [German] [ACD/IUPAC Name]
(3S,3aR,4R,7S,7aS)-3-Acetyl-7-isopropyl-4-methylhexahydro-1-benzofuran-2(3H)-one [ACD/IUPAC Name]
(3S,3aR,4R,7S,7aS)-3-Acétyl-7-isopropyl-4-méthylhexahydro-1-benzofuran-2(3H)-one [French] [ACD/IUPAC Name]
(3S,3aR,4R,7S,7aS)-3-Acetyl-hexahydro-7-isopropyl-4-methylbenzofuran-2(3H)-one
2(3H)-Benzofuranone, 3-acetylhexahydro-4-methyl-7-(1-methylethyl)-, (3S,3aR,4R,7S,7aS)- [ACD/Index 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: 370.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 163.1±23.2 °C
Index of Refraction: 1.469
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.81
ACD/KOC (pH 5.5): 595.26
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.80
ACD/KOC (pH 7.4): 595.22
Polar Surface Area: 43 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 231.6±3.0 cm3

Click to predict properties on the Chemicalize site


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