Cas no 80120-36-1 (Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester)

Benzeneacetic acid, 4-(1,1-dimethylethyl)-α-oxo-, ethyl ester is a specialized organic ester with applications in fine chemical synthesis and pharmaceutical intermediates. Its structure features a tert-butyl-substituted phenyl ring and an α-ketoester functional group, which enhances reactivity in nucleophilic addition and condensation reactions. The ethyl ester moiety improves solubility in organic solvents, facilitating its use in synthetic workflows. This compound is valued for its stability under standard conditions and its role as a precursor in the synthesis of more complex molecules. Its well-defined purity and consistent performance make it suitable for research and industrial applications requiring precise chemical transformations.
Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester structure
80120-36-1 structure
Product Name:Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester
CAS No:80120-36-1
MF:C14H18O3
MW:234.290924549103
MDL:MFCD01934865
CID:721041
PubChem ID:2736378
Update Time:2025-11-02

Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester Chemical and Physical Properties

Names and Identifiers

    • Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester
    • (4-TERT-BUTYLPHENYL)GLYOXYLIC ACID ETHYL ESTER
    • ethyl 2-(4-tert-butylphenyl)-2-oxoacetate
    • Ethyl 4-tert-butylbenzoylformate
    • p-tert.-Butyl-phenylglyoxylsaeure-ethylester
    • EN300-55345
    • ethyl (4-tert-butylphenyl)(oxo)acetate
    • A839841
    • 4-(1,1-dimethylethyl)-alpha-oxo-, ethyl ester, Benzeneacetic acid
    • MFCD01934865
    • Ethyl 2-(4-(tert-butyl)phenyl)-2-oxoacetate
    • CS-0251607
    • SCHEMBL2123308
    • 2-(4-tert-butylphenyl)-2-oxoacetic acid ethyl ester
    • Ethyl 4-tert-butylbenzoylformate, AldrichCPR
    • FS-3967
    • AKOS005946729
    • Ethyl2-(4-(tert-butyl)phenyl)-2-oxoacetate
    • ethyl 2-(4-tert-butylphenyl)glyoxylate
    • FT-0625908
    • ethyl 2-(4-tert-butylphenyl)-2-oxidanylidene-ethanoate
    • DTXSID50371318
    • (4-tert-butylphenyl)oxoacetic acid ethyl ester
    • 80120-36-1
    • Benzeneacetic acid,4-(1,1-dimethylethyl)-
    • ethyl 2-(4-tert-butylphenyl)-2-oxo-acetate
    • DB-015432
    • A-oxo-, ethyl ester
    • MDL： MFCD01934865
    • Inchi： 1S/C14H18O3/c1-5-17-13(16)12(15)10-6-8-11(9-7-10)14(2,3)4/h6-9H,5H2,1-4H3
    • InChI Key： VQDPLASXAHWKJX-UHFFFAOYSA-N
    • SMILES： O(CC)C(C(C1C=CC(=CC=1)C(C)(C)C)=O)=O

Computed Properties

  • Exact Mass: 234.12600
  • Monoisotopic Mass: 234.126
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 5
  • Complexity: 280
  • 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
  • Topological Polar Surface Area: 43.4A^2
  • XLogP3: 3.7

Experimental Properties

  • Density: 1.045
  • Boiling Point: 104-110/0.1mm
  • Flash Point: 139.4°C
  • Refractive Index: 1.498
  • PSA: 43.37000
  • LogP: 2.72990

Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester Security Information

Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester Customs Data

  • HS CODE：2918300090
  • Customs Data：

    China Customs Code:

    2918300090

    Overview:

    2918300090 Other aldehydes or ketones without other oxy carboxylic acids(Including anhydrides\Acyl halide\Peroxides, peroxyacids and derivatives of this tax number). VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2918300090 other carboxylic acids with aldehyde or ketone function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives.Supervision conditions:None.VAT:17.0%.Tax rebate rate:9.0%.MFN tariff:6.5%.General tariff:30.0%

Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester Pricemore >>

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Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester Related Literature

Additional information on Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester

Comprehensive Guide to Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester (CAS No. 80120-36-1)

Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester (CAS No. 80120-36-1) is a specialized organic compound widely used in the fragrance and flavor industry. This ester derivative is known for its unique aromatic properties, making it a valuable ingredient in perfumes, cosmetics, and food flavorings. With the increasing demand for sustainable and eco-friendly ingredients, this compound has gained attention for its potential applications in green chemistry and biodegradable formulations.

The chemical structure of Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester features a benzene ring substituted with a tert-butyl group and an ethyl ester moiety. This configuration contributes to its stability and solubility in organic solvents, which is crucial for its use in various industrial applications. Researchers and manufacturers often search for "CAS 80120-36-1 suppliers" or "ethyl ester fragrance compounds" to source high-quality batches for their formulations.

One of the most notable applications of Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester is in the creation of long-lasting floral and fruity fragrances. Perfumers value its ability to enhance the longevity of scents, making it a popular choice for premium perfumes. Additionally, its compatibility with other fragrance ingredients allows for versatile blending, addressing the growing trend of customizable and personalized scents in the beauty industry.

In recent years, the demand for "sustainable fragrance ingredients" has surged, and Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester has been explored as a potential candidate. Its synthesis can be optimized to reduce environmental impact, aligning with the global shift toward greener chemistry. Companies are increasingly looking for "eco-friendly ester compounds" to meet regulatory requirements and consumer preferences.

The pharmaceutical industry has also shown interest in Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester due to its potential as an intermediate in drug synthesis. While not a direct active ingredient, its structural properties make it useful for developing novel therapeutic agents. Researchers often inquire about "CAS 80120-36-1 pharmaceutical uses" or "tert-butyl benzene derivatives in medicine" to explore its full potential.

From a market perspective, the global fragrance and flavor industry is projected to grow significantly, driven by rising consumer demand for premium and natural products. Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester is well-positioned to benefit from this trend, especially in regions like Europe and North America, where high-end perfumery thrives. Suppliers and distributors frequently search for "buy Benzeneacetic acid ethyl ester" or "80120-36-1 bulk prices" to capitalize on this expanding market.

Quality control is paramount when working with Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester. Reputable manufacturers adhere to strict purity standards, often exceeding 98%, to ensure consistency in end products. Analytical techniques such as GC-MS and HPLC are commonly used to verify the compound's integrity, addressing queries like "how to test purity of CAS 80120-36-1" or "specifications for ethyl ester fragrance ingredients."

In conclusion, Benzeneacetic acid,4-(1,1-dimethylethyl)-a-oxo-, ethyl ester (CAS No. 80120-36-1) is a versatile and valuable compound with broad applications in fragrances, flavors, and pharmaceuticals. Its unique chemical properties, combined with the growing emphasis on sustainability, make it a compound of interest for researchers and industry professionals alike. As the market evolves, staying informed about "latest trends in ester-based fragrances" and "innovative uses of tert-butyl benzene derivatives" will be key to leveraging its full potential.

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