Cas no 16537-18-1 (Benzoic acid,2-methyl-, 1,1-dimethylethyl ester)

Benzoic acid,2-methyl-, 1,1-dimethylethyl ester structure
16537-18-1 structure
Product Name:Benzoic acid,2-methyl-, 1,1-dimethylethyl ester
CAS No:16537-18-1
MF:C12H16O2
MW:192.254243850708
MDL:MFCD16620896
CID:223783
PubChem ID:236101
Update Time:2025-04-24

Benzoic acid,2-methyl-, 1,1-dimethylethyl ester Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,2-methyl-, 1,1-dimethylethyl ester
    • tert-butyl 2-methylbenzoate
    • 2-Methylbenzoesaeure-tert.-butylester
    • o-toluic acid t-butyl ester
    • tert-butyl o-methylbenzoate
    • NSC-38149
    • AKOS013211844
    • SCHEMBL277280
    • CS-0336933
    • tert-butyl2-methylbenzoate
    • NSC38149
    • Benzoic acid, 2-methyl-, 1,1-dimethylethyl ester
    • MFCD16620896
    • DTXSID50284651
    • 16537-18-1
    • MDL: MFCD16620896
    • Inchi: 1S/C12H16O2/c1-9-7-5-6-8-10(9)11(13)14-12(2,3)4/h5-8H,1-4H3
    • InChI Key: OTTAPBBGMIZOPJ-UHFFFAOYSA-N
    • SMILES: O(C(C1C=CC=CC=1C)=O)C(C)(C)C

Computed Properties

  • Exact Mass: 192.11500
  • Monoisotopic Mass: 192.115029749g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 3
  • Complexity: 203
  • 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: 3.7
  • Topological Polar Surface Area: 26.3?2

Experimental Properties

  • PSA: 26.30000
  • LogP: 2.95030

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Additional information on Benzoic acid,2-methyl-, 1,1-dimethylethyl ester

Comprehensive Guide to Benzoic acid,2-methyl-, 1,1-dimethylethyl ester (CAS No. 16537-18-1): Properties, Applications, and Industry Insights

Benzoic acid,2-methyl-, 1,1-dimethylethyl ester (CAS No. 16537-18-1), also known as tert-butyl 2-methylbenzoate, is an organic compound widely used in industrial and research applications. This ester derivative of benzoic acid has gained attention due to its unique chemical properties and versatility. In this article, we explore its molecular structure, synthesis methods, key applications, and current market trends while addressing frequently asked questions in the field.

The compound belongs to the class of aromatic esters, characterized by a benzene ring substituted with a methyl group at the 2-position and a tert-butyl ester functional group. With a molecular formula of C12H16O2, it exhibits excellent stability under normal conditions, making it suitable for various industrial processes. Researchers often search for "tert-butyl 2-methylbenzoate solubility" or "Benzoic acid,2-methyl-, 1,1-dimethylethyl ester synthesis" as these represent critical parameters for its applications.

One of the most significant applications of Benzoic acid,2-methyl-, 1,1-dimethylethyl ester is in the flavor and fragrance industry. Its mild aromatic properties make it valuable as a precursor or modifier in perfume formulations. Recent trends show growing interest in "sustainable fragrance ingredients" and "green chemistry alternatives," positioning this compound as a subject of research for eco-friendly fragrance development. The ester's stability also makes it suitable for use in polymer additives, where it functions as a plasticizer or stabilizer.

From a technical perspective, CAS 16537-18-1 demonstrates interesting physicochemical properties. It typically appears as a colorless to pale yellow liquid with a characteristic mild odor. The compound's boiling point ranges between 245-250°C, and it shows limited solubility in water but good solubility in most organic solvents. These properties explain why search queries like "tert-butyl 2-methylbenzoate boiling point" and "Benzoic acid,2-methyl-, 1,1-dimethylethyl ester solubility data" are common among professionals working with this material.

The pharmaceutical industry has shown increasing interest in tert-butyl 2-methylbenzoate as a potential intermediate in drug synthesis. Its aromatic structure and ester functionality make it a valuable building block for more complex molecules. Recent publications have explored its use in developing novel anti-inflammatory compounds, aligning with the growing demand for "new drug intermediates 2023" and "pharmaceutical grade esters" in research circles.

Environmental and safety considerations for Benzoic acid,2-methyl-, 1,1-dimethylethyl ester follow standard industrial chemical handling protocols. While not classified as hazardous under normal conditions, proper storage in cool, well-ventilated areas away from strong oxidizers is recommended. This safety profile contributes to its popularity in various applications, as evidenced by search trends for "safe ester compounds" and "industrial chemicals with low toxicity."

The global market for CAS 16537-18-1 has shown steady growth, particularly in Asia-Pacific regions where chemical manufacturing is expanding. Industry reports indicate increased demand for specialty esters like tert-butyl 2-methylbenzoate in emerging applications such as advanced material science and specialty coatings. Market analysts frequently search for "ester compounds market growth 2023" and "benzoic acid derivatives industry trends," reflecting the commercial importance of these materials.

In research and development, Benzoic acid,2-methyl-, 1,1-dimethylethyl ester serves as a valuable reference compound for spectroscopic studies. Its well-defined aromatic proton environment makes it useful for NMR calibration, explaining why queries like "NMR reference standards for esters" often lead to information about this compound. Additionally, its relatively simple synthesis from 2-methylbenzoic acid and isobutylene makes it a common subject in organic chemistry education.

Future prospects for CAS 16537-18-1 appear promising as new applications continue to emerge. The compound's compatibility with green chemistry principles positions it well in the current shift toward sustainable chemical processes. Researchers are particularly interested in its potential as a bio-based material precursor, aligning with searches for "renewable chemical feedstocks" and "eco-friendly ester applications." As industries seek alternatives to traditional materials, tert-butyl 2-methylbenzoate offers several advantages worth exploring.

Quality control and analytical methods for Benzoic acid,2-methyl-, 1,1-dimethylethyl ester typically involve gas chromatography (GC) and high-performance liquid chromatography (HPLC). Purity specifications vary by application, with fragrance and pharmaceutical grades requiring higher standards. This explains the prevalence of search terms like "GC analysis of aromatic esters" and "HPLC methods for benzoic acid derivatives" in technical literature and industry discussions.

In conclusion, Benzoic acid,2-methyl-, 1,1-dimethylethyl ester (CAS No. 16537-18-1) represents a versatile chemical with diverse industrial applications. From its role in fragrance formulation to potential pharmaceutical uses, this compound continues to attract research and commercial interest. As the chemical industry evolves toward more sustainable practices, tert-butyl 2-methylbenzoate stands out as a compound worthy of further investigation and development, answering the growing demand for specialty esters with favorable environmental profiles.

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