icosyl (9Z)-hexadec-9-enoate

• ChemBase ID: 131397
• Molecular Formular: C36H70O2
• Molecular Mass: 534.9398
• Monoisotopic Mass: 534.53758148
• SMILES: CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-35H2,1-2H3/b16-14-
• InChIKey: FIETWBRPSYJUOM-PEZBUJJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: icosyl (9Z)-hexadec-9-enoate
• IUPAC Traditional name: icosyl (9Z)-hexadec-9-enoate
• Synonyms: Palmitoleic acid arachidyl ester; Arachidyl palmitoleate

Database IDs

• CAS Number: 22522-34-5
• MDL Number: MFCD00056269
• PubChem SID: 162225675
• PubChem CID: 5365040

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

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C