Cas no 80120-32-7 (Ethyl 3,4-dimethylbenzoylformate)

Ethyl 3,4-dimethylbenzoylformate is a specialized ester compound featuring a benzoylformate core substituted with methyl groups at the 3 and 4 positions. Its molecular structure combines reactivity and stability, making it a valuable intermediate in organic synthesis, particularly for pharmaceuticals and fine chemicals. The ethyl ester group enhances solubility in organic solvents, facilitating its use in reactions such as condensations or reductions. The dimethyl substitution pattern can influence regioselectivity in further transformations. This compound is characterized by its high purity and consistent performance, ensuring reliable results in research and industrial applications. Proper handling under inert conditions is recommended to preserve its integrity.
Ethyl 3,4-dimethylbenzoylformate structure
80120-32-7 structure
Product Name:Ethyl 3,4-dimethylbenzoylformate
CAS No:80120-32-7
MF:C12H14O3
MW:206.237763881683
CID:890075
PubChem ID:2758829
Update Time:2025-10-30

Ethyl 3,4-dimethylbenzoylformate Chemical and Physical Properties

Names and Identifiers

    • Ethyl 3,4-dimethylbenzoylformate
    • ethyl 2-(3,4-dimethylphenyl)-2-oxoacetate
    • (3,4-dimethylphenyl)oxoacetic acid ethyl ester
    • AKOS016017096
    • ethyl 3,4-dimethylbenzoylformate, AldrichCPR
    • Ethyl (3,4-dimethylbenzoyl)formate
    • 80120-32-7
    • ETHYL3,4-DIMETHYLBENZOYLFORMATE
    • MFCD06201706
    • DTXSID30374509
    • SCHEMBL2124739
    • MDL: MFCD06201706
    • Inchi: 1S/C12H14O3/c1-4-15-12(14)11(13)10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3
    • InChI Key: DGERUSYBAJJOPC-UHFFFAOYSA-N
    • SMILES: O(CC)C(C(C1C=CC(C)=C(C)C=1)=O)=O

Computed Properties

  • Exact Mass: 206.09400
  • Monoisotopic Mass: 206.094294304g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 4
  • Complexity: 247
  • 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: 2.8
  • Topological Polar Surface Area: 43.4?2

Experimental Properties

  • PSA: 43.37000
  • LogP: 2.04920

Ethyl 3,4-dimethylbenzoylformate Security Information

  • Hazard Category Code: 22
  • Hazardous Material Identification: Xn

Ethyl 3,4-dimethylbenzoylformate 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%

Ethyl 3,4-dimethylbenzoylformate Pricemore >>

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Additional information on Ethyl 3,4-dimethylbenzoylformate

Ethyl 3,4-Dimethylbenzoylformate: A Comprehensive Overview

Ethyl 3,4-dimethylbenzoylformate, with the CAS number 80120-32-7, is a versatile organic compound that has garnered significant attention in the fields of organic chemistry and materials science. This compound is a derivative of benzoylformate, characterized by its unique structure and potential applications in various industrial and research settings. Recent studies have highlighted its role in the synthesis of advanced materials and its potential as a precursor in the development of novel pharmaceutical compounds.

The chemical structure of Ethyl 3,4-dimethylbenzoylformate consists of a benzene ring substituted with two methyl groups at the 3 and 4 positions. This substitution pattern imparts specific electronic and steric properties to the molecule, making it highly reactive under certain conditions. The formate group attached to the benzene ring further enhances its reactivity, enabling it to participate in a wide range of chemical reactions. Researchers have explored its use as a building block in the synthesis of complex organic molecules, particularly in the context of drug discovery.

Recent advancements in synthetic chemistry have led to innovative methods for the preparation of Ethyl 3,4-dimethylbenzoylformate. One notable approach involves the Friedel-Crafts acylation reaction, where the formate group is introduced onto the aromatic ring using appropriate catalysts. This method has been optimized to achieve high yields and selectivity, making it a preferred route for large-scale production. Additionally, studies have demonstrated that this compound can be synthesized via alternative routes, such as nucleophilic aromatic substitution, which offers flexibility depending on specific reaction conditions.

The physical properties of Ethyl 3,4-dimethylbenzoylformate are critical to its applications. It exists as a crystalline solid at room temperature with a melting point of approximately 55°C. Its solubility in common organic solvents like dichloromethane and ethyl acetate makes it suitable for use in solution-based reactions. Furthermore, its stability under various storage conditions has been extensively studied, with results indicating that it remains stable for extended periods when stored away from light and moisture.

One of the most promising applications of Ethyl 3,4-dimethylbenzoylformate lies in its role as an intermediate in the synthesis of biologically active compounds. For instance, researchers have utilized this compound as a precursor in the development of novel antibiotics and anti-inflammatory agents. Its ability to undergo various functional group transformations facilitates the construction of complex molecular architectures that are essential for drug design.

In addition to its role in pharmaceuticals, Ethyl 3,4-dimethylbenzoylformate has found applications in materials science. It has been employed as a monomer in the synthesis of polyesters and other polymeric materials with tailored properties. Recent studies have explored its potential as a building block for developing advanced coatings and adhesives with enhanced mechanical and thermal stability.

The environmental impact of Ethyl 3,4-dimethylbenzoylformate has also been a subject of recent research. Studies have focused on its biodegradation pathways under aerobic and anaerobic conditions, with findings suggesting that it undergoes rapid microbial degradation under natural environmental conditions. This information is crucial for assessing its safety profile and ensuring sustainable practices during its production and use.

In conclusion, Ethyl 3,4-dimethylbenzoylformate (CAS No: 80120-32-7) is a multifaceted compound with significant potential across diverse fields. Its unique chemical properties make it an invaluable tool in organic synthesis, while ongoing research continues to uncover new applications and improve its utilization efficiency. As advancements in synthetic methods and material science progress, this compound is poised to play an even more prominent role in addressing future challenges in chemistry and beyond.

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