pentadecyl acetate

• ChemBase ID: 155344
• Molecular Formular: C17H34O2
• Molecular Mass: 270.45066
• Monoisotopic Mass: 270.25588033
• SMILES: CCCCCCCCCCCCCCCOC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCCOC(=O)C
• InChI: InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h3-16H2,1-2H3
• InChIKey: AAAIZLQILBFRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentadecyl acetate
• IUPAC Traditional name: pentadecyl acetate
• Synonyms: Pentadecyl acetate

Database IDs

• CAS Number: 629-58-3
• MDL Number: MFCD00056204
• PubChem SID: 162249482; 24898099
• PubChem CID: 522077

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.1367025
• LogD (pH = 7.4): 6.1367025
• Log P: 6.1367025
• Molar Refractivity: 81.8974 cm^3
• Polarizability: 32.81786 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ~99% (capillary GC)
• Empirical Formula (Hill Notation): C17H34O2