ChemSpider 2D Image | carotene-8-one | C40H54O5

carotene-8-one

  • Molecular FormulaC40H54O5
  • Average mass614.854 Da
  • Monoisotopic mass614.397095 Da
  • ChemSpider ID9402378

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,3'R,5R,6E)-3,3',5,19'-Tetrahydroxy-7',8'-didehydro-5,8-dihydro-β,β-caroten-8-one [ACD/IUPAC Name]
(3S,3'R,5R,6E)-3,3',5,19'-Tétrahydroxy-7',8'-didéhydro-5,8-dihydro-β,β-carotén-8-one [French] [ACD/IUPAC Name]
(3S,3'R,5R,6E)-3,3',5,19'-Tetrahydroxy-7',8'-didehydro-5,8-dihydro-β,β-carotin-8-on [German] [ACD/IUPAC Name]
carotene-8-one
β,β-Caroten-8-one, 7',8'-didehydro-5,8-dihydro-3,3',5,19'-tetrahydroxy-, (3S,3'R,5R,6E)- [ACD/Index Name]
(3R,3'R,5S)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-γ,ε-carotene-8-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 788.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.8±6.0 kJ/mol
Flash Point: 444.8±29.4 °C
Index of Refraction: 1.584
Molar Refractivity: 185.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 8.54
ACD/LogD (pH 5.5): 7.65
ACD/BCF (pH 5.5): 384374.84
ACD/KOC (pH 5.5): 346051.09
ACD/LogD (pH 7.4): 7.65
ACD/BCF (pH 7.4): 384374.41
ACD/KOC (pH 7.4): 346050.72
Polar Surface Area: 98 Å2
Polarizability: 73.3±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 552.9±5.0 cm3

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