ChemSpider 2D Image | (3aR,6aS)-5-Butyl-6a-{1-[4-(2-methyl-2-propanyl)phenyl]vinyl}-6-propyl-1,2,3,3a,4,6a-hexahydropentalene | C27H40

(3aR,6aS)-5-Butyl-6a-{1-[4-(2-methyl-2-propanyl)phenyl]vinyl}-6-propyl-1,2,3,3a,4,6a-hexahydropentalene

  • Molecular FormulaC27H40
  • Average mass364.607 Da
  • Monoisotopic mass364.312988 Da
  • ChemSpider ID29165870
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3aR,6aS)-5-Butyl-6a-{1-[4-(2-methyl-2-propanyl)phenyl]vinyl}-6-propyl-1,2,3,3a,4,6a-hexahydropentalen [German] [ACD/IUPAC Name]
(3aR,6aS)-5-Butyl-6a-{1-[4-(2-methyl-2-propanyl)phenyl]vinyl}-6-propyl-1,2,3,3a,4,6a-hexahydropentalene [ACD/IUPAC Name]
(3aR,6aS)-5-Butyl-6a-{1-[4-(2-méthyl-2-propanyl)phényl]vinyl}-6-propyl-1,2,3,3a,4,6a-hexahydropentalène [French] [ACD/IUPAC Name]
Pentalene, 2-butyl-3a-[1-[4-(1,1-dimethylethyl)phenyl]ethenyl]-1,3a,4,5,6,6a-hexahydro-3-propyl-, (3aS,6aR)- [ACD/Index Name]
Rac-(1R,5R)-1-(4-tert-Butylphenyl)vinyl)-3-hexyl-2-propyl-bicyclo[3.3.0]oct-2-ene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 449.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 68.0±0.8 kJ/mol
Flash Point: 230.6±11.7 °C
Index of Refraction: 1.524
Molar Refractivity: 119.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 10.72
ACD/LogD (pH 5.5): 9.67
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4343175.50
ACD/LogD (pH 7.4): 9.67
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4343175.50
Polar Surface Area: 0 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 389.6±3.0 cm3

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