(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl hexadecanoate

• ChemBase ID: 129249
• Molecular Formular: C36H58O3
• Molecular Mass: 538.84392
• Monoisotopic Mass: 538.43859572
• SMILES: CC1(C)CCCC(=C1/C=C/C(=C/C=C/C(=C/C(=O)OC(=O)CCCCCCCCCCCCCCC)/C)/C)C
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
• InChI: InChI=1S/C36H58O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-34(37)39-35(38)29-31(3)23-20-22-30(2)26-27-33-32(4)24-21-28-36(33,5)6/h20,22-23,26-27,29H,7-19,21,24-25,28H2,1-6H3/b23-20+,27-26+,30-22+,31-29+
• InChIKey: SLCSFDSJAUMVCI-UQEJEMEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl hexadecanoate
• IUPAC Traditional name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl hexadecanoate
• Synonyms: Retinol palmitate; Retinyl palmitate

Database IDs

• CAS Number: 79-81-2
• PubChem SID: 162223543
• PubChem CID: 15160098; 5280531
• Chemspider ID: 10618934
• Unique Ingredient Identifier: 1D1K0N0VVC
• Wikipedia Title: Retinyl_palmitate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.638455
• LogD (pH = 7.4): 11.638455
• Log P: 11.638455
• Molar Refractivity: 171.669 cm^3
• Polarizability: 66.008804 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• NFPA704:
  

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