Cas no 5406-57-5 (Ethyl 4-Tert-Butylbenzoate)

Ethyl 4-Tert-Butylbenzoate is a benzoate ester derivative characterized by its tert-butyl substituent at the para position of the aromatic ring. This compound is commonly utilized as an intermediate in organic synthesis, particularly in the production of fragrances, pharmaceuticals, and specialty chemicals. Its sterically hindered tert-butyl group enhances stability, making it suitable for reactions requiring controlled conditions. The ethyl ester moiety provides favorable solubility in organic solvents, facilitating its use in formulations. With a well-defined molecular structure, Ethyl 4-Tert-Butylbenzoate offers consistent reactivity and purity, meeting stringent industrial and research requirements. Its applications extend to polymer additives and agrochemical synthesis, where precise chemical functionality is critical.
Ethyl 4-Tert-Butylbenzoate structure
Ethyl 4-Tert-Butylbenzoate structure
Product Name:Ethyl 4-Tert-Butylbenzoate
CAS No:5406-57-5
MF:C13H18O2
MW:206.280824184418
MDL:MFCD00015152
CID:373904
PubChem ID:79408
Update Time:2025-08-04

Ethyl 4-Tert-Butylbenzoate Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,4-(1,1-dimethylethyl)-, ethyl ester
    • Ethyl 4-(tert-butyl)benzoate
    • ETHYL 4-TERT-BUTYLBENZOATE
    • ETHYL-P-TERT-BUTYL BENZOATE
    • 4-tert-butylbenzoic acid ethyl ester
    • ethyl 4-(1,1-dimethylethyl)benzoate
    • ethyl 4-t-butylbenzoate
    • Ethyl 4-trans-butylbenzoate
    • ethyl t-butylbenzoate
    • RARECHEM AL BI 0269
    • A829938
    • Q27159828
    • EINECS 226-465-1
    • LIQWHXBLFOERRD-UHFFFAOYSA-N
    • FT-0619496
    • SCHEMBL571045
    • MFCD00015152
    • NSC-7038
    • AI3-20682
    • NSC7038
    • AKOS008947972
    • CHEBI:87686
    • DTXSID60968894
    • NSC 7038
    • 5406-57-5
    • Benzoic acid, 4-(1,1-dimethylethyl)-, ethyl ester
    • CS-0195834
    • NS00043164
    • E89331
    • Ethyl 4-Tert-Butylbenzoate
    • MDL: MFCD00015152
    • Inchi: 1S/C13H18O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
    • InChI Key: LIQWHXBLFOERRD-UHFFFAOYSA-N
    • SMILES: O(CC)C(C1C=CC(=CC=1)C(C)(C)C)=O

Computed Properties

  • Exact Mass: 206.13100
  • Monoisotopic Mass: 206.131
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 4
  • Complexity: 207
  • 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: 4.3
  • Topological Polar Surface Area: 26.3A^2

Experimental Properties

  • Density: 0.979
  • Boiling Point: 137 °C
  • Flash Point: 122.9°C
  • Refractive Index: 1.491
  • PSA: 26.30000
  • LogP: 3.16080

Ethyl 4-Tert-Butylbenzoate Security Information

Ethyl 4-Tert-Butylbenzoate Customs Data

  • HS CODE:2916399090
  • Customs Data:

    China Customs Code:

    2916399090

    Overview:

    2916399090 Other aromatic monocarboxylic acids. 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, Acrylic acid\Acrylates or esters shall be packaged clearly

    Summary:

    2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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Ethyl 4-Tert-Butylbenzoate Suppliers

Amadis Chemical Company Limited
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Audited Supplier Audited Supplier
(CAS:5406-57-5)Ethyl 4-Tert-Butylbenzoate
Order Number:A829938
Stock Status:in Stock
Quantity:1g
Purity:99%
Pricing Information Last Updated:Monday, 2 September 2024 15:14
Price ($):793.0

Ethyl 4-Tert-Butylbenzoate Related Literature

Additional information on Ethyl 4-Tert-Butylbenzoate

Ethyl 4-Tert-Butylbenzoate (CAS No. 5406-57-5): An Overview of Its Properties, Applications, and Recent Research

Ethyl 4-Tert-Butylbenzoate (CAS No. 5406-57-5) is a versatile organic compound with a wide range of applications in the pharmaceutical, cosmetic, and chemical industries. This compound is characterized by its distinct chemical structure, which includes an ester group and a tert-butyl substituent on a benzene ring. The unique combination of these functional groups imparts specific physical and chemical properties that make it valuable for various industrial and research purposes.

The chemical formula of Ethyl 4-Tert-Butylbenzoate is C12H16O2. It is a colorless to pale yellow liquid with a characteristic aromatic odor. The compound is soluble in most organic solvents but has limited solubility in water. These properties make it suitable for use in formulations where solubility and stability are critical factors.

In the pharmaceutical industry, Ethyl 4-Tert-Butylbenzoate has been explored for its potential as a fragrance component and flavoring agent. Its aromatic nature and stability make it an attractive choice for enhancing the sensory properties of various products. Recent studies have also investigated its potential as a solvent in drug delivery systems, where its ability to dissolve and stabilize active pharmaceutical ingredients (APIs) can improve the efficacy and bioavailability of medications.

In the cosmetic industry, Ethyl 4-Tert-Butylbenzoate is used as a fragrance ingredient in perfumes, lotions, and other personal care products. Its pleasant aroma and good solubility in common cosmetic solvents make it a popular choice for formulators. Additionally, its low toxicity and skin compatibility contribute to its safety profile in consumer products.

From a chemical synthesis perspective, Ethyl 4-Tert-Butylbenzoate can be prepared through the esterification of 4-tert-butylbenzoic acid with ethanol in the presence of an acid catalyst. This reaction is well-documented in the literature and can be optimized for large-scale production. The tert-butyl group on the benzene ring provides steric hindrance, which can influence the reactivity and selectivity of the compound in various chemical reactions.

Recent research has focused on the environmental impact of compounds like Ethyl 4-Tert-Butylbenzoate. Studies have shown that while it has low toxicity to aquatic organisms, its biodegradability is an important consideration for its use in consumer products. Efforts are ongoing to develop more sustainable and environmentally friendly alternatives or to improve the biodegradability of existing compounds through chemical modifications.

In the field of materials science, Ethyl 4-Tert-Butylbenzoate has been investigated for its potential as a plasticizer in polymer formulations. Its ability to enhance the flexibility and processability of polymers makes it a valuable additive in various applications, including coatings, adhesives, and elastomers. Recent advancements in polymer science have led to the development of novel materials that incorporate this compound to achieve specific performance characteristics.

The safety profile of Ethyl 4-Tert-Butylbenzoate has been extensively studied. It is generally considered safe for use in consumer products when used within recommended concentrations. However, like any chemical compound, it should be handled with appropriate precautions to avoid skin contact and inhalation. Safety data sheets (SDS) provide detailed information on handling, storage, and disposal practices to ensure user safety.

In conclusion, Ethyl 4-Tert-Butylbenzoate (CAS No. 5406-57-5) is a multifunctional compound with diverse applications across multiple industries. Its unique chemical structure and favorable properties make it an important component in pharmaceuticals, cosmetics, and materials science. Ongoing research continues to explore new uses and improvements for this versatile compound, ensuring its relevance in both current and future applications.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:5406-57-5)Ethyl 4-Tert-Butylbenzoate
A829938
Purity:99%
Quantity:1g
Price ($):793.0
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