(9Z)-octadec-9-en-1-yl hexadecanoate

• ChemBase ID: 131454
• Molecular Formular: C34H66O2
• Molecular Mass: 506.88664
• Monoisotopic Mass: 506.50628135
• SMILES: CCCCCCCCCCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18H,3-16,19-33H2,1-2H3/b18-17-
• InChIKey: ZCVXZRVTVSAZJS-ZCXUNETKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-octadec-9-en-1-yl hexadecanoate
• IUPAC Traditional name: (9Z)-octadec-9-en-1-yl hexadecanoate
• Synonyms: Palmitic acid oleyl ester; Oleyl palmitate

Database IDs

• CAS Number: 2906-55-0
• EC Number: 220-817-8
• MDL Number: MFCD00056327
• PubChem SID: 162225732
• PubChem CID: 5377230

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, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C