4,4-dimethyl-1-phenylpentane-1,3-dione

• ChemBase ID: 302418
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: CC(C)(C)C(=O)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CC(=O)C(C)(C)C
• InChI: InChI=1S/C13H16O2/c1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
• InChIKey: HORVLKADAZQYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1-phenylpentane-1,3-dione
• IUPAC Traditional name: 4,4-dimethyl-1-phenylpentane-1,3-dione
• Synonyms: 1-Benzoylpinacolone; alpha-Pivaloylacetophenone; 4,4-Dimethyl-1-phenylpentane-1,3-dione; 4,4-二甲基-1-苯基-1,3-戊二酮

Database IDs

• CAS Number: 13988-67-5
• MDL Number: MFCD00511275
• Beilstein Number: 1868436

CALCULATED PROPERTIES

• Acid pKa: 9.262581
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5522087
• LogD (pH = 7.4): 3.5463688
• Log P: 3.5522838
• Molar Refractivity: 60.0584 cm^3
• Polarizability: 23.344564 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127-128°C/2mm
• Density: 1.024
• Refractive Index: 1.5590

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%