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

• ChemBase ID: 273399
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: C(=O)(c1c(C)cccc1)C(C)C
• Canonical SMILES: CC(C(=O)c1ccccc1C)C
• InChI: InChI=1S/C11H14O/c1-8(2)11(12)10-7-5-4-6-9(10)3/h4-8H,1-3H3
• InChIKey: LFKYTOWXZQDFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12153366
• PubChem SID: 164329309
• PubChem CID: 576810

CALCULATED PROPERTIES

• Acid pKa: 17.315681
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2878368
• LogD (pH = 7.4): 3.2878368
• Log P: 3.2878368
• Molar Refractivity: 50.7034 cm^3
• Polarizability: 19.532011 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.918

Product Information

• Purity: 95%