1-phenylpentan-2-one

• ChemBase ID: 108697
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: CCCC(=O)Cc1ccccc1
• Canonical SMILES: CCCC(=O)Cc1ccccc1
• InChI: InChI=1S/C11H14O/c1-2-6-11(12)9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
• InChIKey: NFKAWBGFIMBUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpentan-2-one
• IUPAC Traditional name: 1-phenylpentan-2-one
• Synonyms: 1-Phenyl-2-Pentanone; n-Butylphenylketone; Valerophenone; BENZYL-n-PROPYL KETONE; 1-phenylpentan-2-one

Database IDs

• CAS Number: 6683-92-7
• EC Number: 229-726-8
• MDL Number: MFCD00027142
• PubChem SID: 162094407
• PubChem CID: 81188

CALCULATED PROPERTIES

• Acid pKa: 15.746671
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.085724
• LogD (pH = 7.4): 3.085724
• Log P: 3.085724
• Molar Refractivity: 50.1446 cm^3
• Polarizability: 19.631239 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.488

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05208365

MP Biomedicals Rare Chemical collection