ChemSpider 2D Image | (9cis)-3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione | C40H52O4

(9cis)-3,3'-Dihydroxy-β,β-carotene-4,4'-dione

  • Molecular FormulaC40H52O4
  • Average mass596.839 Da
  • Monoisotopic mass596.386536 Da
  • ChemSpider ID72380825
  • Double-bond stereo - Double-bond stereo


More details:






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

(9cis)-3,3'-Dihydroxy-β,β-carotene-4,4'-dione [ACD/IUPAC Name]
(9cis)-3,3'-Dihydroxy-β,β-carotène-4,4'-dione [French] [ACD/IUPAC Name]
(9cis)-3,3'-Dihydroxy-β,β-carotin-4,4'-dion [German] [ACD/IUPAC Name]
β,β-Carotene-4,4'-dione, 3,3'-dihydroxy-, (9cis)- [ACD/Index Name]
Astaxanthin [Wiki]
MFCD00672621 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 774.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.4±6.0 kJ/mol
Flash Point: 435.8±29.4 °C
Index of Refraction: 1.595
Molar Refractivity: 189.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.16
ACD/LogD (pH 5.5): 7.22
ACD/BCF (pH 5.5): 179657.19
ACD/KOC (pH 5.5): 200774.09
ACD/LogD (pH 7.4): 7.22
ACD/BCF (pH 7.4): 179655.02
ACD/KOC (pH 7.4): 200771.67
Polar Surface Area: 75 Å2
Polarizability: 75.1±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 557.1±3.0 cm3

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