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Canthaxanthin

CAT: 0127-BUP08792-06Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08792-06Size:500 mg
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CAS Number
514-78-3
Synonyms
All-trans-Canthaxanthin, E 161g
Purity
=95%
Smiles
CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C

Chemical Information

Canthaxanthin

Canthaxanthin is a carotenone that consists of beta,beta-carotene bearing two oxo substituents at positions 4 and 4'. It has a role as a biological pigment, a fungal metabolite, an Escherichia coli metabolite and a food colouring. It derives from a hydride of a beta-carotene.

CAS Number514-78-3
PubChem CID5281227
IUPAC Name2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Molecular FormulaC40H52O2
Molecular Weight564.8
XLogP11.4
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Heavy Atom Count42
Formal Charge0
Complexity1270
SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C
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+
InChIKey
FDSDTBUPSURDBL-DKLMTRRASA-N
Chemical Structure
2D Structure
2D structure of Canthaxanthin
CAS: 514-78-3
CID: 5281227
Formula: C40H52O2
MW: 564.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.8
XLogP311.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Exact Mass564.396730897
Monoisotopic Mass564.396730897
Topological Polar Surface Area34.1 Ų
Heavy Atom Count42
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count9
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA6187-50Canthaxanthin
270468-01(13Z) -Canthaxanthin
HY-B1960RCanthaxanthin (Standard)
270467-01(9Z) -Canthaxanthin
HY-W7506789-cis-Canthaxanthin
TRC-C175735-25MGall-trans-Canthaxanthin

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