ChemSpider 2D Image | (3S,5Z)-9,10-Secocholesta-5,7,10-trien-3-yl butyrate | C31H50O2

(3S,5Z)-9,10-Secocholesta-5,7,10-trien-3-yl butyrate

  • Molecular FormulaC31H50O2
  • Average mass454.728 Da
  • Monoisotopic mass454.381073 Da
  • ChemSpider ID21229729

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,5Z)-9,10-Secocholesta-5,7,10-trien-3-yl butyrate [ACD/IUPAC Name]
(3S,5Z)-9,10-Secocholesta-5,7,10-trien-3-ylbutyrat [German] [ACD/IUPAC Name]
250-567-5 [EINECS]
31316-20-8 [RN]
Butanoic acid, (1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylenecyclohexyl ester [ACD/Index Name]
Butyrate de (3S,5Z)-9,10-sécocholesta-5,7,10-trién-3-yle [French] [ACD/IUPAC Name]
(3β,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-yl butyrate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 532.2±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 273.2±14.6 °C
Index of Refraction: 1.512
Molar Refractivity: 140.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 11.55
ACD/LogD (pH 5.5): 10.15
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 7892826.00
ACD/LogD (pH 7.4): 10.15
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 7892826.00
Polar Surface Area: 26 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 36.6±5.0 dyne/cm
Molar Volume: 467.0±5.0 cm3

Click to predict properties on the Chemicalize site


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