1-[4-(2-methylpropyl)phenyl]propan-1-one

• ChemBase ID: 27476
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: C(=O)(c1ccc(cc1)CC(C)C)CC
• Canonical SMILES: CCC(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C13H18O/c1-4-13(14)12-7-5-11(6-8-12)9-10(2)3/h5-8,10H,4,9H2,1-3H3
• InChIKey: GPZIKPBHFMNTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methylpropyl)phenyl]propan-1-one
• IUPAC Traditional name: 1-[4-(2-methylpropyl)phenyl]propan-1-one
• Synonyms: 1-(4-Isobutylphenyl)propan-1-one; 1-[4-(2-Methylpropyl)phenyl]-1-propanone; p-Isobutylpropiophenone; 4'-Isobutylpropiophenone

Database IDs

• CAS Number: 59771-24-3
• MDL Number: MFCD00100435
• PubChem SID: 160990783
• PubChem CID: 108834

CALCULATED PROPERTIES

• Acid pKa: 16.807718
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.921007
• LogD (pH = 7.4): 3.921007
• Log P: 3.921007
• Molar Refractivity: 59.8795 cm^3
• Polarizability: 23.223032 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - I780390

Reagent used in the continuous-flow synthesis of Ibuprofen.

REFERENCES

• Sawada, K., et al.: Chem. Pharm. Bull., 49, 799 (2001)
• Watanabe, K., et al.: Bioorg. Med. Chem. Lett., 18, 1478 (2001)