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

• ChemBase ID: 133998
• Molecular Formular: C20H38O2
• Molecular Mass: 310.51452
• Monoisotopic Mass: 310.28718046
• SMILES: CCCCCCCC/C=C\CCCCCCCCOC(=O)C
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCOC(=O)C
• InChI: InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h10-11H,3-9,12-19H2,1-2H3/b11-10-
• InChIKey: GYGAZRPDUOHMAF-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-octadec-9-en-1-yl acetate
• IUPAC Traditional name: (9Z)-octadec-9-en-1-yl acetate
• Synonyms: Oleyl acetate

Database IDs

• CAS Number: 693-80-1
• EC Number: 211-759-4
• MDL Number: MFCD00056326
• PubChem SID: 24898075; 162228275
• PubChem CID: 5363289

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.108487
• LogD (pH = 7.4): 7.108487
• Log P: 7.108487
• Molar Refractivity: 96.817 cm^3
• Polarizability: 38.117664 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (GC)

DETAILS

Sigma Aldrich - O9875

包装
Sealed ampule.