Cas no 185738-24-3 (methyl 2-(3-oxobutyl)benzoate)

Methyl 2-(3-oxobutyl)benzoate is a versatile organic compound characterized by its benzoate ester functionality and a 3-oxobutyl side chain. This structure imparts reactivity at both the carbonyl and ester groups, making it a valuable intermediate in organic synthesis. Its ketone moiety allows for further functionalization via nucleophilic addition or condensation reactions, while the ester group offers opportunities for hydrolysis or transesterification. The compound is particularly useful in the preparation of pharmaceuticals, fragrances, and fine chemicals. Its balanced polarity ensures good solubility in common organic solvents, facilitating handling in laboratory and industrial settings. Consistent purity and stability under standard storage conditions make it a reliable reagent for synthetic applications.
methyl 2-(3-oxobutyl)benzoate structure
methyl 2-(3-oxobutyl)benzoate structure
Product Name:methyl 2-(3-oxobutyl)benzoate
CAS No:185738-24-3
MF:C12H14O3
MW:206.237763881683
CID:2109154
PubChem ID:3237420
Update Time:2025-10-30

methyl 2-(3-oxobutyl)benzoate Chemical and Physical Properties

Names and Identifiers

    • methyl 2-(3-oxobutyl)benzoate
    • MLS000085329
    • EN300-1855628
    • DTXCID90341378
    • DA-08929
    • AKOS001684898
    • CHEMBL1413456
    • BOLLAGMWXGVAOD-UHFFFAOYSA-N
    • SMR000020067
    • HMS2171I08
    • SR-01000085518
    • SR-01000085518-1
    • DTXSID80390517
    • 185738-24-3
    • SCHEMBL8877393
    • Inchi: 1S/C12H14O3/c1-9(13)7-8-10-5-3-4-6-11(10)12(14)15-2/h3-6H,7-8H2,1-2H3
    • InChI Key: BOLLAGMWXGVAOD-UHFFFAOYSA-N
    • SMILES: O(C)C(C1C=CC=CC=1CCC(C)=O)=O

Computed Properties

  • Exact Mass: 206.094294304Da
  • Monoisotopic Mass: 206.094294304Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 5
  • Complexity: 235
  • 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: 2.3
  • Topological Polar Surface Area: 43.4?2

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Additional information on methyl 2-(3-oxobutyl)benzoate

Professional Introduction to Methyl 2-(3-oxobutyl)benzoate (CAS No. 185738-24-3)

Methyl 2-(3-oxobutyl)benzoate, a compound with the chemical formula C12H14O3 and CAS number 185738-24-3, is a significant molecule in the field of chemical and pharmaceutical research. This compound, characterized by its ester functional group and a butyl chain linked to a benzoate ring, has garnered attention due to its potential applications in various biochemical pathways and drug development.

The structural uniqueness of methyl 2-(3-oxobutyl)benzoate lies in its ability to interact with biological targets in a manner that is distinct from more commonly studied benzoate derivatives. The presence of the 3-oxobutyl moiety introduces a reactive site that can participate in various chemical reactions, making it a valuable intermediate in synthetic chemistry. Furthermore, the benzoate core is known for its role in modulating biological processes, including inflammation and pain perception.

In recent years, there has been a growing interest in exploring the pharmacological properties of benzoate derivatives. Research has demonstrated that these compounds can exhibit anti-inflammatory, analgesic, and even neuroprotective effects. Specifically, studies have indicated that modifications to the benzoate ring can enhance binding affinity to specific receptors or enzymes, thereby improving therapeutic efficacy.

The methyl 2-(3-oxobutyl)benzoate molecule has been investigated for its potential role in drug design. Its structural features make it a promising candidate for developing new drugs targeting neurological disorders. For instance, preliminary studies suggest that this compound may interact with neurotransmitter systems, potentially offering benefits in the treatment of conditions such as Alzheimer's disease and Parkinson's disease. The ester group in its structure also allows for further chemical modifications, enabling the synthesis of more complex derivatives with tailored biological activities.

One of the key areas where methyl 2-(3-oxobutyl)benzoate shows promise is in the field of molecular probes. These probes are used to study biological processes at the molecular level by interacting with specific targets within cells or tissues. The compound's ability to cross cell membranes makes it an ideal candidate for intracellular studies. Researchers have utilized this property to develop tools for imaging and tracking cellular events, which could lead to new insights into disease mechanisms and potential therapeutic strategies.

The synthesis of methyl 2-(3-oxobutyl)benzoate involves multi-step organic reactions that require precise control over reaction conditions. Advanced synthetic techniques, such as catalytic hydrogenation and palladium-catalyzed cross-coupling reactions, have been employed to achieve high yields and purity. The development of efficient synthetic routes is crucial for scaling up production and making this compound more accessible for research purposes.

In conclusion, methyl 2-(3-oxobutyl)benzoate (CAS No. 185738-24-3) represents a fascinating area of study within chemical biology and pharmaceutical chemistry. Its unique structure and versatile reactivity position it as a valuable tool for both research and drug development. As scientific understanding continues to evolve, it is likely that new applications and therapeutic potentials will be uncovered, further solidifying its importance in the field.

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