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

• ChemBase ID: 284260
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: c1(CC(=O)C)c(C)cccc1
• Canonical SMILES: CC(=O)Cc1ccccc1C
• InChI: InChI=1S/C10H12O/c1-8-5-3-4-6-10(8)7-9(2)11/h3-6H,7H2,1-2H3
• InChIKey: WRLPDLDAOMBERO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)propan-2-one
• IUPAC Traditional name: 1-(2-methylphenyl)propan-2-one
• Synonyms: 1-(2-methylphenyl)propan-2-one

Database IDs

• MDL Number: MFCD00210465
• PubChem SID: 180669791
• PubChem CID: 2734109

CALCULATED PROPERTIES

• Acid pKa: 15.979494
• 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: 17.704777 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.879

Product Information

• Purity: 95%