2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

• ChemBase ID: 126383
• Molecular Formular: C40H52O2
• Molecular Mass: 564.83968
• Monoisotopic Mass: 564.3967309
• SMILES: CC1(CCC(=O)C(=C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C)/C)/C)C)C
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(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
• InChIKey: FDSDTBUPSURDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one; 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one
• IUPAC Traditional name: canthaxanthin; 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one
• Synonyms: E 161g; β-Carotin-4,4′-dione; Canthaxanthin (trans); Cantaxanthin; Cantaxanthinn; Canthaxanthinn; Lucantin red (BASFn; Lucantin Red CWD (BASFn; Carophyll Red (DSMn; Roxanthin Red 10 (Adisseon; L-Orange 7n; C.I. Food Orange 8, E161n; Canthaxanthin; 2,4,4-Trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxo-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1-cyclohex-2-enone; β-胡萝卜素-4,4′-二酮; 斑蝥黄（反式）

Database IDs

• CAS Number: 514-78-3
• EC Number: 208-187-2
• MDL Number: MFCD00016364
• Beilstein Number: 1898520
• PubChem SID: 162220717
• PubChem CID: 5281227
• CHEBI ID: 3362
• CHEMBL: 1329004
• Chemspider ID: 4447582
• Unique Ingredient Identifier: 4C3C6403MU
• Wikipedia Title: Canthaxanthin
• E Number: E161g

CALCULATED PROPERTIES

• Acid pKa: 19.58929
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.789515
• LogD (pH = 7.4): 9.789515
• Log P: 9.789515
• Molar Refractivity: 192.9982 cm^3
• Polarizability: 70.61036 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Violet crystals
• Melting Point: 211–212 °C (decomposition)

Safety Information

• RTECS: FI0330000
• German water hazard class: nwg
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard
• Empirical Formula (Hill Notation): C40H52O2

DETAILS

Sigma Aldrich - 32993

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 32993.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.