4-(4-methylphenyl)butan-2-one

• ChemBase ID: 262289
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: O=C(CCc1ccc(cc1)C)C
• Canonical SMILES: CC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C11H14O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-4,6-7H,5,8H2,1-2H3
• InChIKey: BUIRDOGDCJQFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)butan-2-one
• IUPAC Traditional name: tolbutone
• Synonyms: 4-(4-methylphenyl)butan-2-one

Database IDs

• MDL Number: MFCD00156655
• PubChem SID: 164318199
• PubChem CID: 5463908

CALCULATED PROPERTIES

• Acid pKa: 19.591543
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8986096
• LogD (pH = 7.4): 2.8986096
• Log P: 2.8986096
• Molar Refractivity: 50.5589 cm^3
• Polarizability: 19.55192 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.388

Product Information

• Purity: 95%