1-phenylpentane-1,4-dione

• ChemBase ID: 302324
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: CC(=O)CCC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CCC(=O)C
• InChI: InChI=1S/C11H12O2/c1-9(12)7-8-11(13)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
• InChIKey: RBLXWIPBPPVLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpentane-1,4-dione
• IUPAC Traditional name: 1-phenylpentane-1,4-dione
• Synonyms: 1-Phenyl-1,4-pentanedione; 1-苯基-1,4-戊二酮

Database IDs

• CAS Number: 583-05-1
• MDL Number: MFCD00092889
• Beilstein Number: 908230

CALCULATED PROPERTIES

• Acid pKa: 14.089743
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6853817
• LogD (pH = 7.4): 1.6853815
• Log P: 1.6853817
• Molar Refractivity: 50.9052 cm^3
• Polarizability: 19.65825 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158-162°C/12mm
• Refractive Index: 1.5330

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%