ChemSpider 2D Image | Astaxanthin | C40H52O4


  • Molecular FormulaC40H52O4
  • Average mass596.839 Da
  • Monoisotopic mass596.386536 Da
  • ChemSpider ID4444636
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source

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

Astaxanthin [Wiki]
(3S,3'S)-3,3'-Dihydroxy-β,β-carotene-4,4'-dione [ACD/IUPAC Name]
(3S,3'S)-3,3'-Dihydroxy-β,β-carotène-4,4'-dione [French] [ACD/IUPAC Name]
(3S,3'S)-3,3'-Dihydroxy-β,β-carotin-4,4'-dion [German] [ACD/IUPAC Name]
207-451-4 [EINECS]
472-61-7 [RN]

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

C08580 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07 Biosynth Q-200656
      H302; H312; H315; H319; H332; H335 Biosynth Q-200656
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200656
      Warning Biosynth Q-200656
    • Chemical Class:

      A carotenone that consists of <greek>beta</greek>,<greek>beta</greek>-carotene-4,4'-dione bearing two hydroxy substituents at positions 3 and 3' (the 3<stereo>S</stereo>,3'<stereo>S</stereo> diastereo mer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotei n. ChEBI CHEBI:40968

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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