ChemSpider 2D Image | Echinenone | C40H54O


  • Molecular FormulaC40H54O
  • Average mass550.856 Da
  • Monoisotopic mass550.417480 Da
  • ChemSpider ID4444648
  • Double-bond stereo - Double-bond stereo

More details:

Featured data source

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

207-083-4 [EINECS]
432-68-8 [RN]
β,β-Caroten-4-one [ACD/Index Name] [ACD/IUPAC Name]
β,β-Carotén-4-one [French] [ACD/IUPAC Name]
β,β-Carotin-4-on [German] [ACD/IUPAC Name]

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

C08592 [DBID]
  • Miscellaneous
    • Chemical Class:

      A carotenone that is <greek>beta</greek>-carotene in which the 4 position has undergone formal oxidation to afford the corresponding ketone. Isolated as orange-red crystals, it is widely distributed in marine invertebrates. ChEBI CHEBI:4746
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 685.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 370.8±14.0 °C
Index of Refraction: 1.571
Molar Refractivity: 186.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 13.10
ACD/LogD (pH 5.5): 11.59
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.59
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 17 Å2
Polarizability: 73.8±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 566.6±3.0 cm3

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