chempirical

α-Carotene

C40H56CAS 7488-99-5536.89 g/mol

Open in Covalent MOL file
Alkene

Properties

Molecular formula
C40H56
Molar mass
536.89 g/mol
Exact mass
536.4382 Da
Melting point
187.5 °C
logP
12.46Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
10
Stereocentres
Rin SMILES atom order
Double bonds
E, E, E, E, E, E, E, E, EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
7488-99-5
SMILES
CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIKey
ANVAOWXLWRTKGA-NTXLUARGSA-N
InChI
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • β,ε-Carotene, (6′R)-
  • α-Carotene (natural)
  • (6′R)-β,ε-Carotene
  • (+)-α-Carotene
  • All-trans-α-Carotene
  • (6′R)-α-Carotene

Work with α-Carotene

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

Vitamin A11103-57-460 % similar Retinol68-26-860 % similar Retinal116-31-459 % similar Retinoic acid302-79-454 % similar Isotretinoin4759-48-254 % similar 9-cis-Retinoic acid5300-03-854 % similar Retinyl acetate127-47-954 % similar Retinyl retinoate15498-86-952 % similar

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

Same formula

Lycopene502-65-8 Beta-carotene7235-40-7

Elsewhere

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