Cas no 80361-84-8 (Cyclohexanecarboxylic acid, 4-pentyl-, methyl ester, trans-)

Technical Introduction: trans-4-Pentylcyclohexanecarboxylic acid methyl ester is a cycloaliphatic ester characterized by its well-defined stereochemistry and functional group arrangement. The trans-configuration of the pentyl and ester substituents on the cyclohexane ring enhances its stability and influences its physicochemical properties, such as melting point and solubility. This compound is useful as an intermediate in organic synthesis, particularly in the preparation of fragrances, liquid crystals, or specialty polymers, where precise steric and electronic properties are required. Its ester functionality allows for further derivatization, while the cyclohexane backbone contributes to rigidity and thermal stability. The product is typically supplied with high purity to ensure consistency in downstream applications.
Cyclohexanecarboxylic acid, 4-pentyl-, methyl ester, trans- structure
80361-84-8 structure
Product Name:Cyclohexanecarboxylic acid, 4-pentyl-, methyl ester, trans-
CAS No:80361-84-8
MF:C13H24O2
MW:212.328464508057
CID:4502587
PubChem ID:57679924
Update Time:2025-05-25

Cyclohexanecarboxylic acid, 4-pentyl-, methyl ester, trans- Chemical and Physical Properties

Names and Identifiers

    • Cyclohexanecarboxylic acid, 4-pentyl-, methyl ester, trans-
    • Methyl trans-4-pentylcyclohexanecarboxylate
    • SCHEMBL14231921
    • methyl 4-pentylcyclohexane-1-carboxylate
    • 80361-84-8
    • Methyltrans-4-pentylcyclohexanecarboxylate
    • METHYL (1S,4R)-4-PENTYLCYCLOHEXANE-1-CARBOXYLATE
    • BS-32824
    • SCHEMBL13233364
    • Inchi: 1S/C13H24O2/c1-3-4-5-6-11-7-9-12(10-8-11)13(14)15-2/h11-12H,3-10H2,1-2H3/t11-,12-
    • InChI Key: IWIGRQBRPLXWTF-HAQNSBGRSA-N
    • SMILES: [C@@H]1(C(OC)=O)CC[C@@H](CCCCC)CC1

Computed Properties

  • Exact Mass: 212.177630004Da
  • Monoisotopic Mass: 212.177630004Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 6
  • Complexity: 181
  • 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: 4.6
  • Topological Polar Surface Area: 26.3?2

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Cyclohexanecarboxylic acid, 4-pentyl-, methyl ester, trans- Suppliers

Amadis Chemical Company Limited
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(CAS:80361-84-8)Cyclohexanecarboxylic acid, 4-pentyl-, methyl ester, trans-
Order Number:A1052928
Stock Status:in Stock
Quantity:1g
Purity:99%
Pricing Information Last Updated:Thursday, 29 August 2024 17:36
Price ($):311.0

Additional information on Cyclohexanecarboxylic acid, 4-pentyl-, methyl ester, trans-

Cyclohexanecarboxylic acid, 4-pentyl-, methyl ester, trans- and Its Significance in Modern Chemical Research

Cyclohexanecarboxylic acid, 4-pentyl-, methyl ester, trans- (CAS No. 80361-84-8) is a specialized organic compound that has garnered significant attention in the field of chemical biology and pharmaceutical research. This compound, characterized by its unique structural configuration, exhibits a range of properties that make it a valuable candidate for various applications in drug development and synthetic chemistry. The presence of a trans-configuration and the specific substitution pattern at the cyclohexane ring contribute to its distinct chemical behavior, which has been explored in recent studies for potential therapeutic applications.

The compound's molecular structure consists of a cyclohexane ring substituted with a carboxylic acid group at the 1-position and a pentyl group at the 4-position, esterified with methanol. This arrangement imparts specific stereochemical and electronic properties that influence its reactivity and interaction with biological targets. The trans-configuration of the double bond in the side chain further enhances its stability and makes it a suitable intermediate in organic synthesis.

In recent years, there has been growing interest in the use of such structurally complex compounds as scaffolds for drug discovery. The< strong>Cyclohexanecarboxylic acid, 4-pentyl-, methyl ester, trans- molecule has been investigated for its potential role in modulating various biological pathways. Studies have shown that derivatives of this compound can interact with enzymes and receptors in a manner that suggests therapeutic utility. For instance, researchers have explored its interactions with cytochrome P450 enzymes, which are crucial in metabolizing many pharmaceuticals.

The compound's ability to serve as a precursor for more complex molecules has also been highlighted in several synthetic chemistry studies. Its versatile structure allows for modifications at multiple positions, enabling the creation of libraries of analogs with tailored properties. This flexibility is particularly valuable in high-throughput screening programs aimed at identifying novel bioactive compounds.

One notable application of< strong>Cyclohexanecarboxylic acid, 4-pentyl-, methyl ester, trans- is in the synthesis of chiral auxiliaries and ligands used in asymmetric catalysis. The stereochemistry of this compound plays a critical role in directing reactions towards enantiomerically pure products, which are often required for pharmaceutical applications. The development of efficient synthetic routes to this compound has opened new avenues for producing enantiomerically enriched materials.

Recent advances in computational chemistry have also contributed to a deeper understanding of the< strong>Cyclohexanecarboxylic acid, 4-pentyl-, methyl ester, trans- molecule's behavior. Molecular modeling studies have revealed insights into its binding modes with biological targets, providing a foundation for rational drug design. These computational approaches are increasingly being integrated into experimental workflows to accelerate the discovery process.

The compound's potential as an intermediate in polymer chemistry has not been overlooked either. Its structural features make it suitable for incorporating into polymers that require specific mechanical or thermal properties. Researchers are exploring its use in creating novel materials with enhanced functionalities, such as biodegradable polymers or stimuli-responsive materials.

The synthesis of< strong>Cyclohexanecarboxylic acid, 4-pentyl-, methyl ester, trans- involves multi-step organic reactions that highlight the ingenuity of modern synthetic methods. Techniques such as cross-coupling reactions and catalytic hydrogenation are commonly employed to construct the desired framework. The optimization of these synthetic routes is crucial for achieving high yields and purity, which are essential for subsequent applications.

In conclusion, the< strong>Cyclohexanecarboxylic acid, 4-pentyl-, methyl ester, trans- (CAS No. 80361-84-8) is a multifaceted compound with significant potential across various domains of chemical research. Its unique structural features and reactivity make it a valuable tool for drug discovery, synthetic chemistry, and materials science. As research continues to uncover new applications for this molecule, its importance is likely to grow further.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:80361-84-8)Cyclohexanecarboxylic acid, 4-pentyl-, methyl ester, trans-
A1052928
Purity:99%
Quantity:1g
Price ($):311.0
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