ChemSpider 2D Image | (4aS,8aS)-2,6-Diisopropyl-4a,8a-dimethyl-4a,4b,8a,8b-tetrahydro-1,4,5,8-biphenylenetetrone | C20H24O4

(4aS,8aS)-2,6-Diisopropyl-4a,8a-dimethyl-4a,4b,8a,8b-tetrahydro-1,4,5,8-biphenylenetetrone

  • Molecular FormulaC20H24O4
  • Average mass328.402 Da
  • Monoisotopic mass328.167450 Da
  • ChemSpider ID32779272
  • defined stereocentres - 2 of 4 defined stereocentres


More details:






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

(4aS,8aS)-2,6-Diisopropyl-4a,8a-dimethyl-4a,4b,8a,8b-tetrahydro-1,4,5,8-biphenylenetetrone [ACD/IUPAC Name]
(4aS,8aS)-2,6-Diisopropyl-4a,8a-diméthyl-4a,4b,8a,8b-tétrahydro-1,4,5,8-biphénylènetétrone [French] [ACD/IUPAC Name]
(4aS,8aS)-2,6-Diisopropyl-4a,8a-dimethyl-4a,4b,8a,8b-tetrahydro-1,4,5,8-biphenylentetron [German] [ACD/IUPAC Name]
1,4,5,8-Biphenylenetetrone, 4a,4b,8a,8b-tetrahydro-4a,8a-dimethyl-2,6-bis(1-methylethyl)-, (4aS,8aS)- [ACD/Index Name]
Dithymoquinone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 466.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 201.5±14.4 °C
Index of Refraction: 1.549
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.54
ACD/KOC (pH 5.5): 518.48
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.54
ACD/KOC (pH 7.4): 518.48
Polar Surface Area: 68 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 277.2±3.0 cm3

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