octadecyl octadec-9-enoate

• ChemBase ID: 153414
• Molecular Formular: C36H70O2
• Molecular Mass: 534.9398
• Monoisotopic Mass: 534.53758148
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C36H70O2/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/h18,20H,3-17,19,21-35H2,1-2H3
• InChIKey: WRPMUZXHQKAAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl octadec-9-enoate
• IUPAC Traditional name: octadecyl octadec-9-enoate
• Synonyms: Oleic acid stearyl ester; Stearyl oleate

Database IDs

• CAS Number: 17673-49-3
• EC Number: 241-651-2
• MDL Number: MFCD00056227
• PubChem SID: 162247553; 24898022
• PubChem CID: 6087858

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.477552
• LogD (pH = 7.4): 14.477552
• Log P: 14.477552
• Molar Refractivity: 170.4589 cm^3
• Polarizability: 67.6589 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ~99%
• Empirical Formula (Hill Notation): C36H70O2

DETAILS

Sigma Aldrich - O5505

Packaging
Sealed ampule.