1-phenylpentane-1,3-dione

• ChemBase ID: 270911
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C(=O)(CC(=O)CC)c1ccccc1
• Canonical SMILES: CCC(=O)CC(=O)c1ccccc1
• InChI: InChI=1S/C11H12O2/c1-2-10(12)8-11(13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: NKXMBTKMOVMBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpentane-1,3-dione
• IUPAC Traditional name: 1-phenylpentane-1,3-dione
• Synonyms: 1-phenylpentane-1,3-dione

Database IDs

• MDL Number: MFCD11185178
• PubChem SID: 164326821
• PubChem CID: 21408

CALCULATED PROPERTIES

• Acid pKa: 9.166482
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4531896
• LogD (pH = 7.4): 2.4459157
• Log P: 2.453283
• Molar Refractivity: 50.9829 cm^3
• Polarizability: 19.657839 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.617

Product Information

• Purity: 95%