1-(4-ethylphenyl)propan-1-one

• ChemBase ID: 27472
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: C(=O)(c1ccc(cc1)CC)CC
• Canonical SMILES: CCc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C11H14O/c1-3-9-5-7-10(8-6-9)11(12)4-2/h5-8H,3-4H2,1-2H3
• InChIKey: VGQRIILEZYZAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)propan-1-one
• IUPAC Traditional name: 1-(4-ethylphenyl)propan-1-one
• Synonyms: 1-(4-Ethylphenyl)propan-1-one; 1-(4-Ethylphenyl)-1-propanone; 1-(4-Ethylphenyl)propanone; 4'-Ethylpropiophenone; p-Ethylpropiophenone; 4-Ethyl Propiophenone

Database IDs

• CAS Number: 27465-51-6
• MDL Number: MFCD00191646
• PubChem SID: 160990779
• PubChem CID: 583750

CALCULATED PROPERTIES

• Acid pKa: 16.815344
• 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: 19.53048 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.138

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%

DETAILS

Toronto Research Chemicals - E925525

An impurity of Eperisone (E565800) as muscle relaxant and analgesic.

REFERENCES

• Kimura, T., et al.: Chem. Lett., 33, 878 (2004)
• Holz, J., et al.: Chem. Eur. J., 12, 5001 (2004)