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9-cis-β-Carotene

CAT: 0926-FC19821-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FC19821-01Size:1 mg
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CAS Number
13312-52-2
Synonyms
Neo-β-carotene U; (9Z) -β, β-Carotene
MDL Number
MFCD00870648
Smiles
CC1=C (C (CCC1) (C) C) /C=C/C (=C/C=C/C (=C/C=C/C=C (\C) /C=C/C=C (/C) \C=C\C2=C (CCCC2 (C) C) C) /C) /C
Molecular Formula
C40H56
Molecular Weight
536.87 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

9-Cis-Beta-Carotene

9-cis-beta-carotene is a carotenoid having the structure of beta-carotene but with a cis double bond at the 9,10-position. It has a role as a biological pigment.

CAS Number13312-52-2
PubChem CID9828626
IUPAC Name1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
Molecular FormulaC40H56
Molecular Weight536.9
XLogP13.5
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count10
Heavy Atom Count40
Formal Charge0
Complexity1120
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C2=C(CCCC2(C)C)C)/C)/C
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/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+
InChIKey
OENHQHLEOONYIE-BVZAMQQESA-N
Chemical Structure
2D Structure
2D structure of 9-Cis-Beta-Carotene
CAS: 13312-52-2
CID: 9828626
Formula: C40H56
MW: 536.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight536.9
XLogP313.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count10
Exact Mass536.438201786
Monoisotopic Mass536.438201786
Topological Polar Surface Area0 Ų
Heavy Atom Count40
Formal Charge0
Complexity1120
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

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