chempirical

Canthaxanthin

C40H52O2CAS 514-78-3564.85 g/mol

Open in Covalent MOL file
OO
AlkeneKetone

Properties

Molecular formula
C40H52O2
Molar mass
564.85 g/mol
Exact mass
564.3967 Da
Melting point
211–212 °C
logP
10.96Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
10
Double bonds
E, E, E, E, E, E, E, E, EE/Z, in SMILES order

Identifiers

CAS number
514-78-3
SMILES
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O
InChIKey
FDSDTBUPSURDBL-DKLMTRRASA-N
InChI
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

15 names · show all
  • E 161g
  • NSC 374110
  • C.I. 40850
  • Lucantin red
  • β,β-Carotene-4,4′-dione
  • β-Carotene-4,4′-dione, all-trans-
  • β-Carotene-4,4′-dione
  • Carophyll red
  • All-trans-Canthaxanthin
  • 4,4′-Diketo-β-carotene
  • Canthaxanthine
  • 4,4′-Dioxo-β-carotene
  • Roxanthin red 10
  • C.I. Food orange 8
  • Food orange 8

Work with Canthaxanthin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

β-Carotene7235-40-757 % similar Astaxanthin472-61-756 % similar Retinal116-31-451 % similar Retinoic acid302-79-449 % similar Isotretinoin4759-48-249 % similar 9-cis-Retinoic acid5300-03-849 % similar Retinyl acetate127-47-946 % similar Vitamin A11103-57-446 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia