benzyl octanoate

• ChemBase ID: 111625
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: CCCCCCCC(=O)OCc1ccccc1
• Canonical SMILES: CCCCCCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C15H22O2/c1-2-3-4-5-9-12-15(16)17-13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3
• InChIKey: MWQWCHLIPMDVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl octanoate
• IUPAC Traditional name: benzyl octanoate
• Synonyms: BENZYL OCTANOATE

Database IDs

• PubChem SID: 162106550
• PubChem CID: 82511

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5704007
• LogD (pH = 7.4): 4.5704007
• Log P: 4.5704007
• Molar Refractivity: 69.6573 cm^3
• Polarizability: 27.673576 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220069

MP Biomedicals Rare Chemical collection