Cas no 59618-44-9 (4-(3-methylphenyl)-4-oxobutanoic acid)

4-(3-Methylphenyl)-4-oxobutanoic acid is a specialized organic compound featuring a 3-methylphenyl ketone moiety linked to a butanoic acid chain. This structure imparts reactivity suitable for use as an intermediate in pharmaceutical and fine chemical synthesis. The ketone and carboxylic acid functional groups offer versatile sites for further derivatization, enabling applications in the preparation of more complex molecules. Its well-defined purity and consistent composition ensure reliable performance in synthetic workflows. The compound’s stability under standard conditions facilitates handling and storage, while its compatibility with common organic solvents enhances its utility in reaction design. Suitable for research and industrial-scale applications requiring precise ketone-acid intermediates.
4-(3-methylphenyl)-4-oxobutanoic acid structure
59618-44-9 structure
Product Name:4-(3-methylphenyl)-4-oxobutanoic acid
CAS No:59618-44-9
MF:C11H12O3
MW:192.211183547974
CID:890667
PubChem ID:2760002
Update Time:2025-06-08

4-(3-methylphenyl)-4-oxobutanoic acid Chemical and Physical Properties

Names and Identifiers

    • 4-(3-METHYLPHENYL)-4-OXOBUTYRIC ACID
    • 4-(3-methylphenyl)-4-oxobutanoic acid
    • 3-(3-methylbenzoyl)propionic acid
    • 3-(5-methylbenzoyl)propionic acid
    • 3-(m-toluoyl)propionic acid
    • 4-Oxo-4-m-tolyl-buttersaeure
    • 4-oxo-4-m-tolylbutyric acid
    • SCHEMBL4937541
    • 59618-44-9
    • 4-Oxo-4-(m-tolyl)butanoic acid
    • 4-oxo-4-m-tolylbutanoic acid
    • AKOS010909479
    • F9994-5206
    • E80294
    • 4-Oxo-4-(m-tolyl)butanoicacid
    • DTXSID90374984
    • MDL: MFCD01320043
    • Inchi: 1S/C11H12O3/c1-8-3-2-4-9(7-8)10(12)5-6-11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14)
    • InChI Key: NZHPMZMVALJALH-UHFFFAOYSA-N
    • SMILES: O=C(C1C=CC=C(C)C=1)CCC(=O)O

Computed Properties

  • Exact Mass: 192.07900
  • Monoisotopic Mass: 192.079
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 4
  • Complexity: 223
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.7
  • Topological Polar Surface Area: 54.4?2

Experimental Properties

  • Density: 1.165
  • Melting Point: 100-104°C
  • Boiling Point: 379.1°C at 760 mmHg
  • Flash Point: 197.2°C
  • Refractive Index: 1.542
  • PSA: 54.37000
  • LogP: 2.04250

4-(3-methylphenyl)-4-oxobutanoic acid Security Information

4-(3-methylphenyl)-4-oxobutanoic acid Customs Data

  • HS CODE:2918300090
  • Customs Data:

    China Customs Code:

    2918300090

    Overview:

    2918300090 Other aldehydes or ketones without other oxy carboxylic acids(Including anhydrides\Acyl halide\Peroxides, peroxyacids and derivatives of this tax number). VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2918300090 other carboxylic acids with aldehyde or ketone function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives.Supervision conditions:None.VAT:17.0%.Tax rebate rate:9.0%.MFN tariff:6.5%.General tariff:30.0%

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Additional information on 4-(3-methylphenyl)-4-oxobutanoic acid

Comprehensive Overview of 4-(3-methylphenyl)-4-oxobutanoic acid (CAS No. 59618-44-9): Properties, Applications, and Industry Insights

4-(3-methylphenyl)-4-oxobutanoic acid (CAS No. 59618-44-9) is a specialized organic compound with a molecular formula of C11H12O3. This compound, also referred to as 3-methyl-4-oxo-4-phenylbutanoic acid, belongs to the class of aromatic ketones and carboxylic acids. Its unique structure, featuring a 3-methylphenyl group and a 4-oxobutanoic acid moiety, makes it a valuable intermediate in pharmaceutical synthesis, fragrance development, and fine chemical production. The growing demand for high-purity intermediates in drug discovery and specialty chemicals has positioned this compound as a topic of interest among researchers and industry professionals.

In recent years, the compound's role in pharmaceutical applications has garnered significant attention. Studies highlight its potential as a building block for non-steroidal anti-inflammatory drugs (NSAIDs) and other bioactive molecules. The keto acid functionality in 4-(3-methylphenyl)-4-oxobutanoic acid allows for versatile chemical transformations, enabling the synthesis of derivatives with tailored properties. Additionally, its aromatic methyl group enhances stability, making it suitable for controlled reactions in synthetic chemistry. Researchers are actively exploring its utility in green chemistry initiatives, aligning with the global push for sustainable manufacturing processes.

From an industrial perspective, CAS No. 59618-44-9 is often discussed in the context of high-value chemical intermediates. Its compatibility with modern catalytic methods, such as palladium-catalyzed cross-coupling, has expanded its applications in custom synthesis projects. Furthermore, the compound's low environmental persistence and biodegradability profile align with regulatory trends emphasizing eco-friendly alternatives. These attributes have led to increased searches for "4-(3-methylphenyl)-4-oxobutanoic acid suppliers" and "CAS 59618-44-9 technical data" across academic and commercial platforms.

The analytical characterization of 4-(3-methylphenyl)-4-oxobutanoic acid typically involves advanced techniques like HPLC, GC-MS, and NMR spectroscopy. These methods ensure precise quantification of purity, which is critical for GMP-compliant production. Recent advancements in process optimization have reduced synthesis costs, addressing a key concern for manufacturers. As the chemical industry shifts toward digitalization, computational tools like molecular docking are being employed to predict the compound's interactions in drug formulations, further driving its relevance in preclinical research.

Consumer trends also influence the discourse around 59618-44-9. With rising interest in bio-based chemicals, inquiries about "natural derivatives of 4-oxobutanoic acid" have surged. While this compound is synthetically derived, its structural similarity to certain plant metabolites sparks curiosity about hybrid applications. Moreover, forums frequently discuss its safety profile, with searches like "is 4-(3-methylphenyl)-4-oxobutanoic acid skin-safe" reflecting end-user concerns. Regulatory databases confirm its compliance with major REACH and FDA guidelines for specific uses.

In conclusion, 4-(3-methylphenyl)-4-oxobutanoic acid (CAS No. 59618-44-9) exemplifies the intersection of innovation and practicality in modern chemistry. Its multifaceted applications—from drug development to sustainable materials—underscore its importance in both academic and industrial settings. As research continues to uncover new functionalities, this compound is poised to remain a focal point in the evolving landscape of specialty chemicals.

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