hexadecyl (9Z)-octadec-9-enoate

• ChemBase ID: 132202
• Molecular Formular: C34H66O2
• Molecular Mass: 506.88664
• Monoisotopic Mass: 506.50628135
• SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-33H2,1-2H3/b19-17-
• InChIKey: JYTMDBGMUIAIQH-ZPHPHTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl (9Z)-octadec-9-enoate
• IUPAC Traditional name: cis-cetoleate
• Synonyms: cis-9-Octadecenoic acid hexadecanyl ester; Oleic acid palmityl ester; Palmityl oleate

Database IDs

• CAS Number: 22393-86-8
• EC Number: 244-950-6
• MDL Number: MFCD00056218
• PubChem SID: 24897963; 162226479
• PubChem CID: 5377655

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 13.588415
• LogD (pH = 7.4): 13.588415
• Log P: 13.588415
• Molar Refractivity: 161.2569 cm^3
• Polarizability: 63.965683 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ~99%

DETAILS

Sigma Aldrich - O2505

包装
Sealed ampule