octadeca-9,12-dien-1-yl acetate

• ChemBase ID: 104252
• Molecular Formular: C20H36O2
• Molecular Mass: 308.49864
• Monoisotopic Mass: 308.27153039
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCOC(=O)C
• Canonical SMILES: CCCCC/C=C/C/C=C/CCCCCCCCOC(=O)C
• InChI: InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h7-8,10-11H,3-6,9,12-19H2,1-2H3
• InChIKey: KFXARGMQYWECBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadeca-9,12-dien-1-yl acetate
• IUPAC Traditional name: octadeca-9,12-dien-1-yl acetate
• Synonyms: LINOLEYL ACETATE

Database IDs

• CAS Number: 5999-95-1
• PubChem SID: 162091637
• PubChem CID: 5319042

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.7465653
• LogD (pH = 7.4): 6.7465653
• Log P: 6.7465653
• Molar Refractivity: 97.9336 cm^3
• Polarizability: 37.882084 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.85 g/ml

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02155252

Purity: 99% Sealed ampule. 1 ml = approx. 0.85 g