5-phenylpentan-2-one

• ChemBase ID: 796863
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: CC(=O)CCCc1ccccc1
• Canonical SMILES: CC(=O)CCCc1ccccc1
• InChI: InChI=1S/C11H14O/c1-10(12)6-5-9-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9H2,1H3
• InChIKey: DGMYRPFYNFQCHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylpentan-2-one
• IUPAC Traditional name: 5-phenyl-2-pentanone
• Synonyms: 5-Phenylpentan-2-one

Database IDs

• CAS Number: 2235-83-8

CALCULATED PROPERTIES

• Acid pKa: 19.639523
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.829757
• LogD (pH = 7.4): 2.829757
• Log P: 2.829757
• Molar Refractivity: 50.1187 cm^3
• Polarizability: 19.63235 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%