Cas no 56745-53-0 (methyl cyclohept-1-ene-1-carboxylate)

Methyl cyclohept-1-ene-1-carboxylate is a cyclic unsaturated ester with a seven-membered ring structure, offering versatility in organic synthesis. Its cycloheptene backbone combined with a reactive carboxylate group makes it a valuable intermediate for constructing complex molecules, particularly in pharmaceuticals and fine chemicals. The compound's strained ring system enhances reactivity in ring-opening and functionalization reactions, while the ester group provides a handle for further derivatization. Its stability under standard conditions ensures ease of handling and storage. This compound is particularly useful in cycloaddition reactions and as a precursor for heterocyclic frameworks, demonstrating broad utility in medicinal and materials chemistry research.
methyl cyclohept-1-ene-1-carboxylate structure
56745-53-0 structure
Product Name:methyl cyclohept-1-ene-1-carboxylate
CAS No:56745-53-0
MF:C9H14O2
MW:154.206263065338
CID:347981
PubChem ID:565412
Update Time:2025-10-11

methyl cyclohept-1-ene-1-carboxylate Chemical and Physical Properties

Names and Identifiers

    • 1-Cycloheptene-1-carboxylic acid, methyl ester
    • methyl cycloheptene-1-carboxylate
    • DTXSID30340527
    • cycloheptene-1-carboxylic acid methyl ester
    • 56745-53-0
    • methylcyclohept-1-ene-1-carboxylate
    • PAOWPFAMGAUOEY-UHFFFAOYSA-N
    • methyl cyclohept-1-ene-1-carboxylate
    • AKOS024050362
    • FT-0747469
    • EN300-111299
    • SCHEMBL4710137
    • Methyl 1-cycloheptene-1-carboxylate #
    • Methyl 1-cycloheptene-1-carboxylate
    • Inchi: 1S/C9H14O2/c1-11-9(10)8-6-4-2-3-5-7-8/h6H,2-5,7H2,1H3
    • InChI Key: PAOWPFAMGAUOEY-UHFFFAOYSA-N
    • SMILES: O(C)C(C1=CCCCCC1)=O

Computed Properties

  • Exact Mass: 154.09942
  • Monoisotopic Mass: 154.099379685g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 2
  • Complexity: 170
  • 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: 2.6
  • Topological Polar Surface Area: 26.3?2

Experimental Properties

  • PSA: 26.3

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Additional information on methyl cyclohept-1-ene-1-carboxylate

Introduction to Methyl cyclohept-1-ene-1-carboxylate (CAS No. 56745-53-0)

Methyl cyclohept-1-ene-1-carboxylate, with the chemical formula C9H14O2, is a significant compound in the field of organic chemistry and pharmaceutical research. This methyl cyclohept-1-ene-1-carboxylate derivative has garnered attention due to its versatile applications in synthetic chemistry and potential roles in drug development. The compound's unique structure, featuring a cycloheptene ring substituted with a carboxylate group and a methyl ester, makes it a valuable intermediate in various chemical syntheses.

The CAS No. 56745-53-0 of this compound provides a unique identifier that ensures consistency and accuracy in its classification and use across different scientific disciplines. This numerical registration system is crucial for researchers and manufacturers to distinguish it from other similar compounds and to maintain traceability in industrial and academic settings.

In recent years, the study of methyl cyclohept-1-ene-1-carboxylate has been influenced by advancements in computational chemistry and molecular modeling. These technologies have enabled scientists to predict the reactivity and interactions of this compound more accurately, leading to innovative synthetic pathways. For instance, computational studies have highlighted the compound's potential as a precursor in the synthesis of complex organic molecules, including those with pharmaceutical applications.

One of the most intriguing aspects of methyl cyclohept-1-ene-1-carboxylate is its role as a building block in the development of novel agrochemicals. Researchers have explored its derivatives as potential intermediates for herbicides and fungicides, leveraging its structural features to enhance bioactivity. The cycloheptene core provides a rigid framework that can be modified to improve binding affinity to biological targets, making it an attractive candidate for further chemical optimization.

The pharmaceutical industry has also shown interest in methyl cyclohept-1-ene-1-carboxylate due to its structural similarity to certain bioactive molecules. Studies have demonstrated that modifications of this compound can lead to the development of new drugs with improved pharmacokinetic properties. For example, researchers have investigated its potential as a scaffold for nonsteroidal anti-inflammatory drugs (NSAIDs), where the carboxylate group can be functionalized to enhance therapeutic efficacy.

From an industrial perspective, the synthesis of methyl cyclohept-1-ene-1-carboxylate presents both challenges and opportunities. Traditional synthetic routes often involve multi-step processes that require careful optimization to achieve high yields and purity. However, recent innovations in catalytic chemistry have provided more efficient methods for producing this compound. Transition metal catalysts, in particular, have been employed to facilitate key reactions such as cyclization and esterification, reducing the need for harsh conditions and minimizing waste.

The environmental impact of producing methyl cyclohept-1-ene-1-carboxylate is another critical consideration. As sustainable chemistry becomes increasingly important, researchers are exploring greener alternatives for its synthesis. Biocatalysis, for instance, offers a promising approach by utilizing enzymes to perform specific transformations under mild conditions. This method not only improves efficiency but also aligns with global efforts to reduce the carbon footprint of chemical manufacturing.

In conclusion, methyl cyclohept-1-ene-1-carboxylate (CAS No. 56745-53-0) represents a fascinating compound with diverse applications across multiple scientific domains. Its unique structural features make it a valuable intermediate in pharmaceuticals, agrochemicals, and synthetic chemistry. As research continues to evolve, new methodologies for its production and utilization will likely emerge, further solidifying its importance in the chemical industry.

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