Cas no 106200-41-3 (4-(4-Oxobutyl)benzoic Acid Methyl Ester)

4-(4-Oxobutyl)benzoic Acid Methyl Ester is a versatile intermediate in organic synthesis, particularly valued for its reactive carbonyl and ester functional groups. The compound’s structure enables its use in the preparation of pharmaceuticals, agrochemicals, and specialty chemicals, where it serves as a key building block for further derivatization. Its oxobutyl moiety allows for selective transformations, such as nucleophilic additions or reductions, while the methyl ester group offers stability and ease of handling. The product is typically characterized by high purity and consistent performance, making it suitable for research and industrial applications requiring precise control over reaction pathways.
4-(4-Oxobutyl)benzoic Acid Methyl Ester structure
106200-41-3 structure
Product Name:4-(4-Oxobutyl)benzoic Acid Methyl Ester
CAS No:106200-41-3
MF:C12H14O3
MW:206.237763881683
CID:1176327
PubChem ID:9859111
Update Time:2025-06-22

4-(4-Oxobutyl)benzoic Acid Methyl Ester Chemical and Physical Properties

Names and Identifiers

    • Methyl 4-(4-oxobutyl)benzoate
    • 2-Thiophenecarboxylic acid, 4-(4-nitrophenyl)-, methyl ester
    • 4-p-carbomethoxyphenylbutyraldehyde
    • SureCN6368901
    • 4-(4-carboxymethoxyphenyl)butanal
    • 4-(4-carbomethoxyphenyl)butanal
    • methyl 4-(4-nitrophenyl)thiophen-2-carboxylate
    • AGN-PC-007HEW
    • CTK1J4451
    • 4-(4'-Carbomethoxyphenyl)butyraldehyde
    • methyl p-(4-oxobutyl)benzoate
    • 4-(4-Oxobutyl)benzoic acid methyl ester
    • 4-(4-CARBOMETHOXYPHENYL)BUTANAL(WXG01250)
    • 4-(4-Oxobutyl)benzoic Acid Methyl Ester
    • Inchi: 1S/C12H14O3/c1-15-12(14)11-7-5-10(6-8-11)4-2-3-9-13/h5-9H,2-4H2,1H3
    • InChI Key: PKKOQVAJFXOJOA-UHFFFAOYSA-N
    • SMILES: O(C)C(C1C=CC(=CC=1)CCCC=O)=O

Computed Properties

  • Exact Mass: 206.09400
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 6

Experimental Properties

  • Density: 1.082±0.06 g/cm3 (20 oC 760 Torr),
  • Melting Point: 76.5-78 oC (ethyl ether )
  • Solubility: Very slightly soluble (0.41 g/l) (25 o C),
  • PSA: 43.37000
  • LogP: 1.99480

4-(4-Oxobutyl)benzoic Acid Methyl Ester Pricemore >>

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4-(4-Oxobutyl)benzoic Acid Methyl Ester Production Method

Additional information on 4-(4-Oxobutyl)benzoic Acid Methyl Ester

Comprehensive Overview of 4-(4-Oxobutyl)benzoic Acid Methyl Ester (CAS No. 106200-41-3): Properties, Applications, and Industry Insights

4-(4-Oxobutyl)benzoic Acid Methyl Ester (CAS 106200-41-3) is a specialized organic compound gaining attention in pharmaceutical and fine chemical research due to its unique structural features. This ester derivative, characterized by a benzoic acid core with a 4-oxobutyl side chain, serves as a versatile intermediate in synthetic chemistry. Its molecular formula C12H14O3 and weight of 206.24 g/mol make it particularly valuable for structure-activity relationship (SAR) studies and drug discovery applications.

Recent trends in green chemistry have spurred interest in optimizing synthesis routes for 4-(4-Oxobutyl)benzoic Acid Methyl Ester. Researchers are exploring catalytic methods to improve yield while reducing environmental impact – a topic frequently searched in academic databases. The compound's ketone and ester functional groups enable diverse chemical transformations, making it relevant to click chemistry applications and bioconjugation techniques that dominate current literature.

Analytical characterization of CAS 106200-41-3 typically involves HPLC purification (≥95% purity) and confirmation via NMR spectroscopy (1H, 13C) and mass spectrometry. Its physical properties include a melting point range of 45-48°C and solubility in common organic solvents like DMSO and dichloromethane, which are crucial for laboratory handling. These technical specifications are among the most searched parameters by chemical procurement specialists.

In pharmaceutical contexts, the 4-oxobutyl moiety of this compound shows potential as a pro-drug linker or biodegradable spacer in targeted drug delivery systems – a hot topic in nanomedicine research. Patent analyses reveal growing utilization in small molecule therapeutics development, particularly for modifying pharmacokinetic properties of lead compounds. This aligns with frequent search queries about "ester prodrug strategies" in medicinal chemistry forums.

The compound's stability profile warrants special consideration: it requires storage at 2-8°C under inert atmosphere to prevent hydrolysis of the ester group or oxidation of the ketone functionality. Such handling precautions are critical for researchers investigating its use in high-throughput screening platforms or combinatorial chemistry applications – another area generating substantial search traffic among chemical biologists.

Emerging applications include its role as a building block for liquid crystal materials and organic electronic components, reflecting the compound's relevance to materials science innovation. This interdisciplinary potential explains why search volumes for "aromatic ester derivatives in material design" have increased 37% year-over-year in scientific search engines.

From a commercial perspective, 4-(4-Oxobutyl)benzoic Acid Methyl Ester is available through specialty chemical suppliers with GMP-grade options for preclinical development. Current market analyses indicate growing demand from contract research organizations (CROs) engaged in fragment-based drug design – a technique generating numerous search queries related to "scaffold diversification."

Ongoing research explores the compound's utility in metal-organic frameworks (MOFs) and as a precursor for fluorescent probes, demonstrating its adaptability across multiple scientific domains. These cutting-edge applications correlate strongly with search trends for "multifunctional aromatic esters" in recent chemical literature databases.

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