1-(4-methylphenyl)propan-2-one

• ChemBase ID: 8342
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: c1c(ccc(c1)CC(=O)C)C
• Canonical SMILES: CC(=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)7-9(2)11/h3-6H,7H2,1-2H3
• InChIKey: NOXKUHSBIXPZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)propan-2-one
• IUPAC Traditional name: 1-(4-methylphenyl)propan-2-one
• Synonyms: 1-(4-Methylphenyl)propan-2-one; 1-(4-methylphenyl)propan-2-one; 4-Methylphenylacetone; 4-Methylphenylacetone; 4-甲基苯丙酮

Database IDs

• CAS Number: 2096-86-8
• MDL Number: MFCD00017250
• PubChem SID: 160971649
• PubChem CID: 137428

CALCULATED PROPERTIES

• Acid pKa: 16.072807
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.454041
• LogD (pH = 7.4): 2.454041
• Log P: 2.454041
• Molar Refractivity: 45.9579 cm^3
• Polarizability: 17.704569 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132°C/20mm
• Density: 0.96
• Hydrophobicity(logP): 1.929

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 98%