1-(4-methylphenyl)butane-1,3-dione

• ChemBase ID: 58620
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c1c(ccc(c1)C(=O)CC(=O)C)C
• Canonical SMILES: CC(=O)CC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H12O2/c1-8-3-5-10(6-4-8)11(13)7-9(2)12/h3-6H,7H2,1-2H3
• InChIKey: QJRMUROMTUDYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)butane-1,3-dione
• IUPAC Traditional name: 1-(4-methylphenyl)butane-1,3-dione
• Synonyms: 1-(4-Methylphenyl)butane-1,3-dione

Database IDs

• CAS Number: 4023-79-4
• MDL Number: MFCD00068483
• PubChem SID: 162063383
• PubChem CID: 432651

CALCULATED PROPERTIES

• Acid pKa: 9.234984
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2660887
• LogD (pH = 7.4): 2.2598684
• Log P: 2.2661686
• Molar Refractivity: 51.3972 cm^3
• Polarizability: 19.580122 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19 - 21°C
• Hydrophobicity(logP): 1.587

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%