Cas no 408340-71-6 (Methyl 4-(Isopentyloxy)benzenecarboxylate)

Methyl 4-(Isopentyloxy)benzenecarboxylate is an ester derivative of benzoic acid, featuring an isopentyloxy substituent at the para position. This compound is characterized by its clear liquid form and moderate volatility, making it suitable for applications in organic synthesis and fragrance formulation. Its structural design combines the stability of an aromatic ester with the lipophilic nature of the isopentyl group, enhancing solubility in non-polar solvents. The compound is often utilized as an intermediate in the synthesis of pharmaceuticals, agrochemicals, and specialty chemicals. Its well-defined molecular structure ensures consistent reactivity, while its purity and stability under standard conditions make it a reliable choice for laboratory and industrial use.
Methyl 4-(Isopentyloxy)benzenecarboxylate structure
408340-71-6 structure
Product Name:Methyl 4-(Isopentyloxy)benzenecarboxylate
CAS No:408340-71-6
MF:C13H18O3
MW:222.280224323273
MDL:MFCD06659534
CID:1512968
PubChem ID:2763368
Update Time:2025-10-15

Methyl 4-(Isopentyloxy)benzenecarboxylate Chemical and Physical Properties

Names and Identifiers

    • methyl 4-(3-methylbutoxy)benzoate
    • CTK6J0127
    • methylisopentyloxybenzenecarboxylate
    • 4-isopentyloxy-benzoic acid methyl ester
    • 4-Isopentyloxy-benzoesaeure-methylester
    • SBB096336
    • AC1MC86R
    • 4-Isoamyloxy-benzoesaeuremethylester
    • METHYL 4-(ISOPENTYLOXY)BENZENECARBOXYLAT
    • Methyl 4-(isopentyloxy)benzenecarboxylate
    • methyl4-(3-methylbutoxy)benzoate
    • MFCD06659534
    • ULKCRLYLWOPDGY-UHFFFAOYSA-N
    • Methyl 4-(isopentyloxy)benzoate
    • Benzoic acid, 4-(3-methylbutyl)oxy-, methyl ester
    • J-522255
    • SCHEMBL12694298
    • CS-0361851
    • 10Y-0923
    • DTXSID50376924
    • 408340-71-6
    • AKOS005069374
    • Methyl 4-(Isopentyloxy)benzenecarboxylate
    • MDL: MFCD06659534
    • Inchi: 1S/C13H18O3/c1-10(2)8-9-16-12-6-4-11(5-7-12)13(14)15-3/h4-7,10H,8-9H2,1-3H3
    • InChI Key: ULKCRLYLWOPDGY-UHFFFAOYSA-N
    • SMILES: O(C1C=CC(C(=O)OC)=CC=1)CCC(C)C

Computed Properties

  • Exact Mass: 222.125594432g/mol
  • Monoisotopic Mass: 222.125594432g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 6
  • Complexity: 205
  • 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
  • Topological Polar Surface Area: 35.5?2

Methyl 4-(Isopentyloxy)benzenecarboxylate Security Information

Methyl 4-(Isopentyloxy)benzenecarboxylate Pricemore >>

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Additional information on Methyl 4-(Isopentyloxy)benzenecarboxylate

Methyl 4-(Isopentyloxy)benzenecarboxylate (CAS No. 408340-71-6): A Comprehensive Overview

Methyl 4-(isopentyloxy)benzenecarboxylate (CAS No. 408340-71-6) is a specialized organic compound that has garnered significant attention in the field of pharmaceutical chemistry and bioorganic synthesis. This compound, characterized by its unique structural motif, holds promise for various applications ranging from drug development to material science. The presence of an isopentyloxy group attached to a benzenecarboxylate moiety imparts distinct chemical properties that make it a valuable intermediate in synthetic chemistry.

The compound's molecular structure, featuring a benzene ring substituted with an isopentyloxy group at the para position relative to a carboxylate ester, contributes to its reactivity and potential utility. Such structural features are often exploited in the design of bioactive molecules, where specific spatial and electronic distributions are critical for biological activity. The benzenecarboxylate group, in particular, is known for its versatility in forming hydrogen bonds and participating in various coordination interactions, making it a useful scaffold in medicinal chemistry.

In recent years, there has been a growing interest in the development of novel compounds that can modulate biological pathways with high specificity and low toxicity. Methyl 4-(isopentyloxy)benzenecarboxylate has emerged as a compound of interest in this context, particularly due to its potential as a precursor for more complex pharmacophores. Researchers have been exploring its utility in the synthesis of inhibitors targeting various disease-related pathways, including those involved in inflammation and metabolic disorders.

One of the most compelling aspects of this compound is its role as a building block in the synthesis of more intricate molecules. The isopentyloxy group provides a flexible side chain that can be further modified through various chemical transformations, such as hydrolysis, reduction, or coupling reactions. This adaptability makes it an attractive candidate for medicinal chemists looking to develop new drug candidates with tailored properties.

Recent studies have highlighted the compound's potential in the development of anti-inflammatory agents. The benzenecarboxylate moiety is known to interact with biological targets such as enzymes and receptors, while the isopentyloxy group can influence the molecule's solubility and metabolic stability. These properties are crucial for designing drugs that can effectively reach their target sites while minimizing side effects.

The synthesis of Methyl 4-(isopentyloxy)benzenecarboxylate typically involves multi-step organic reactions that require precise control over reaction conditions. Advanced synthetic methodologies, including palladium-catalyzed cross-coupling reactions and enzymatic transformations, have been employed to achieve high yields and purity levels. These synthetic strategies not only highlight the compound's synthetic utility but also demonstrate the advancements in organic chemistry that enable the production of complex molecules.

In addition to its pharmaceutical applications, Methyl 4-(isopentyloxy)benzenecarboxylate has shown promise in material science research. Its unique structural features make it a candidate for developing novel polymers and coatings with enhanced performance characteristics. For instance, its ability to form stable hydrogen bonds could be leveraged to create materials with improved adhesion or barrier properties.

The compound's stability under various environmental conditions is another area of interest. Studies have investigated its behavior under different pH levels, temperatures, and solvent systems, providing insights into its potential applications in industrial processes. These findings underscore the versatility of Methyl 4-(isopentyloxy)benzenecarboxylate as both a chemical intermediate and a functional material.

Economic considerations also play a significant role in the adoption of Methyl 4-(isopentyloxy)benzenecarboxylate in industrial applications. The cost-effectiveness of its synthesis and scalability are critical factors that influence its commercial viability. Recent advancements in green chemistry have led to more sustainable synthetic routes, reducing waste generation and energy consumption without compromising yield or purity.

The regulatory landscape surrounding the use of this compound is another important aspect to consider. As with all chemical entities used in pharmaceuticals or materials science, compliance with regulatory standards ensures safety and efficacy. Manufacturers must adhere to stringent guidelines set forth by agencies such as the FDA and EMA to ensure that their products meet quality and performance expectations.

In conclusion, Methyl 4-(isopentyloxy)benzenecarboxylate (CAS No. 408340-71-6) represents a fascinating compound with diverse applications across multiple scientific disciplines. Its unique structural features make it a valuable intermediate in drug development and material science research. As our understanding of organic chemistry continues to evolve, compounds like this one will undoubtedly play an increasingly important role in advancing scientific knowledge and technological innovation.

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