ChemSpider 2D Image | (3S,3as)-sedanolide | C12H18O2

(3S,3as)-sedanolide

  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID57570389

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,3aS)-3-Butyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
(3S,3aS)-3-Butyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
(3S,3aS)-3-Butyl-3a,4,5,6-tétrahydro-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
(3S,3as)-sedanolide
1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aS)- [ACD/Index Name]
124815-25-4 [RN]
1(3H)-ISOBENZOFURANONE, 3-BUTYL-3A,4,5,6-TETRAHYDRO-, TRANS-
3553-29-5 [RN]
SEDANOLIDE, (3S,3AS)-

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

XYA2BTI22X [DBID]
UNII:XYA2BTI22X [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 342.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 142.1±16.7 °C
Index of Refraction: 1.500
Molar Refractivity: 55.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 216.54
ACD/KOC (pH 5.5): 1634.49
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 216.54
ACD/KOC (pH 7.4): 1634.49
Polar Surface Area: 26 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 35.6±5.0 dyne/cm
Molar Volume: 187.1±5.0 cm3

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