CAS 7645-81-0

1-[4-(1-methylpropyl)phenyl]ethanone

Description:

1-[4-(1-methylpropyl)phenyl]ethanone, also known as p-t-butylacetophenone, is an organic compound characterized by its ketone functional group. It features a phenyl ring substituted with a tert-butyl group at the para position and an acetyl group. This compound typically appears as a colorless to pale yellow liquid with a distinctive aromatic odor. It is soluble in organic solvents such as ethanol and ether but has limited solubility in water due to its hydrophobic nature. The presence of the bulky tert-butyl group influences its physical properties, including boiling point and volatility. 1-[4-(1-methylpropyl)phenyl]ethanone is often utilized in organic synthesis and as a flavoring agent or fragrance in various applications. Additionally, it may exhibit biological activity, making it of interest in pharmaceutical research. As with many organic compounds, proper handling and safety precautions are essential due to potential health hazards associated with exposure.

Formula: C₁₂H₁₆O

InChI: InChI=1/C12H16O/c1-4-9(2)11-5-7-12(8-6-11)10(3)13/h5-9H,4H2,1-3H3

SMILES: CCC(C)c1ccc(cc1)C(=O)C

Synonyms:

• 1-(4-sec-Butylphenyl)ethanone
• 1-[4-(Butan-2-Yl)Phenyl]Ethan-1-One
• Ethanone, 1-[4-(1-Methylpropyl)Phenyl]-

1-(4-sec-Butylphenyl)ethanone

Controlled Product

CAS: 7645-81-0

Applications 1-(4-sec-Butylphenyl)ethanone is a useful synthetic intermediate in the synthesis of 2-(p-sec-Butylphenyl)propionic Acid (B692720); an impurity of Ibuprofen (I140000) which is a selective cyclooxygenase inhibitor (IC50=14.9uM) that inhibits PGH synthase-1 and PGH synthase-2 with comparable potency.
References Busson, M., et al.: J. Int. Med Res., 14, 53 (1986); Meade, E.A., et al.: J. Biol. Chem., 268, 6610 (1993); Davies, N.M., et al.: Clin. Pharmacokinet., 34, 101 (1998)

Formula: C₁₂H₁₆O

Color and Shape: Neat

Molecular weight: 176.25

Ref: TR-B692715