1-(4-acetylphenyl)-2-methylpropan-1-one

• ChemBase ID: 159407
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c1c(ccc(c1)C(=O)C(C)C)C(=O)C
• Canonical SMILES: CC(C(=O)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C12H14O2/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13/h4-8H,1-3H3
• InChIKey: OKDVJTURSCLUBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylphenyl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(4-acetylphenyl)-2-methylpropan-1-one
• Synonyms: 1-(4-Acetylphenyl)-2-methyl-1-propanone

Database IDs

• CAS Number: 103931-20-0
• PubChem SID: 162253542
• PubChem CID: 15206077

CALCULATED PROPERTIES

• Acid pKa: 15.799403
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.332063
• LogD (pH = 7.4): 2.332063
• Log P: 2.332063
• Molar Refractivity: 56.065 cm^3
• Polarizability: 21.479265 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A187400

A potential impurity in Ibuprofen (I140000). A degradation product of Ibuprofen arising from oxidative and thermal treatments.

REFERENCES

• Heikkinen, L., et al.: Acta Pharm. Fenn., 92, 275 (1983)
• Kepp, D., et al.: Pharm Res., 5, 676 (1983)