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

• ChemBase ID: 134019
• Molecular Formular: C36H68O2
• Molecular Mass: 532.92392
• Monoisotopic Mass: 532.52193142
• SMILES: CCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35H2,1-2H3/b19-17-,20-18-
• InChIKey: BARWIPMJPCRCTP-CLFAGFIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-octadec-9-en-1-yl (9Z)-octadec-9-enoate
• IUPAC Traditional name: (9Z)-octadec-9-en-1-yl (9Z)-octadec-9-enoate
• Synonyms: Oleic acid oleyl ester; Oleyl oleate

Database IDs

• CAS Number: 3687-45-4
• EC Number: 222-980-0
• MDL Number: MFCD00072252
• PubChem SID: 162228296; 24897979
• PubChem CID: 5364672

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.115631
• LogD (pH = 7.4): 14.115631
• Log P: 14.115631
• Molar Refractivity: 171.5755 cm^3
• Polarizability: 67.42555 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%