1-(4-methylphenyl)butan-1-one

• ChemBase ID: 106800
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: CCCC(=O)c1ccc(C)cc1
• Canonical SMILES: CCCC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H14O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3
• InChIKey: CIYAESDXUTVTAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)butan-1-one
• IUPAC Traditional name: 1-p-tolyl-butan-1-one
• Synonyms: p-METHYL BUTYROPHENONE; 1-(4-Methylphenyl)-1-butanone; 1-Butyryl-4-methylbenzene; 4'-Methylbutyrophenone; NSC 163487; p-Methylbutyrophenone; p-Tolyl Propyl Ketone; 4'-Methylbutyrophenone

Database IDs

• CAS Number: 4160-52-5
• PubChem SID: 162087231
• PubChem CID: 77811

CALCULATED PROPERTIES

• Acid pKa: 17.478031
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1894193
• LogD (pH = 7.4): 3.1894193
• Log P: 3.1894193
• Molar Refractivity: 50.7299 cm^3
• Polarizability: 19.531313 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201452

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - M294330

4'-Methylbutyrophenone is an aryl alkyl ketone used in the quenching of chemically excited acetone phosphorescence.

REFERENCES

• Mirbach, M.F. et al.: Nouv. J. Chem., 4, 471 (1980)
• Pitts, J.N. et al.: J. AM. Chem. Soc., 90, 5902 (1980)