octadecyl acetate

• ChemBase ID: 132700
• Molecular Formular: C20H40O2
• Molecular Mass: 312.5304
• Monoisotopic Mass: 312.30283052
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C
• InChI: InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3-19H2,1-2H3
• InChIKey: OIZXRZCQJDXPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl acetate
• IUPAC Traditional name: acetic acid, octadecyl ester
• Synonyms: Acetic acid stearyl ester; Stearyl acetate

Database IDs

• CAS Number: 822-23-1
• EC Number: 212-493-1
• MDL Number: MFCD00043649
• PubChem SID: 24899627; 162226977
• PubChem CID: 69968

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.4704084
• LogD (pH = 7.4): 7.4704084
• Log P: 7.4704084
• Molar Refractivity: 95.7004 cm^3
• Polarizability: 38.353783 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99%