benzyl nonanoate

• ChemBase ID: 108696
• Molecular Formular: C16H24O2
• Molecular Mass: 248.36056
• Monoisotopic Mass: 248.17763001
• SMILES: CCCCCCCCC(=O)OCc1ccccc1
• Canonical SMILES: CCCCCCCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-16(17)18-14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3
• InChIKey: KVIQEJMWUXBBQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl nonanoate
• IUPAC Traditional name: benzyl nonanoate
• Synonyms: BENZYLPELARGONATE

Database IDs

• CAS Number: 6471-66-5
• PubChem SID: 162094679
• PubChem CID: 80960

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0149693
• LogD (pH = 7.4): 5.0149693
• Log P: 5.0149693
• Molar Refractivity: 74.2583 cm^3
• Polarizability: 29.518803 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05208364

MP Biomedicals Rare Chemical collection