Description

Ethyl 3,4,5-Trimethoxybenzoate (CAS No. 6178-44-5) is a high-purity ester derivative of 3,4,5-trimethoxybenzoic acid, widely utilized in pharmaceutical and organic synthesis research. With the molecular formula C₁₂H₁₆O₅, this compound features a benzoate core functionalized with three methoxy groups at the 3, 4, and 5 positions, offering unique reactivity for advanced chemical transformations. Its crystalline solid form and well-defined structure (IUPAC name: ethyl 3,4,5-trimethoxybenzoate) make it ideal for controlled reactions. Packaged under inert conditions to ensure stability, this reagent is rigorously tested via GC/MS and NMR to guarantee ≥98% purity, meeting the stringent demands of medicinal chemistry and material science applications. Synonyms include 3,4,5-Trimethoxybenzoic Acid Ethyl Ester and MFCD00017525.

Properties

• CAS Number: 6178-44-5
• Complexity: 229
• IUPAC Name: ethyl 3,4,5-trimethoxybenzoate
• InChI: InChI=1S/C12H16O5/c1-5-17-12(13)8-6-9(14-2)11(16-4)10(7-8)15-3/h6-7H,5H2,1-4H3
• InChI Key: UEOFNBCUGJADBM-UHFFFAOYSA-N
• Exact Mass: 240.09977361
• Molecular Formula: C12H16O5
• Molecular Weight: 240.25
• SMILES: CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
• Topological: 54
• Monoisotopic Mass: 240.09977361
• Physical Description: Solid
• Melting Point: 50 – 51 °C
• Synonyms: Ethyl 3,4,5-Trimethoxybenzoate, 6178-44-5, 3,4,5-Trimethoxybenzoic Acid Ethyl Ester, ethyltrimethoxy benzoate, MFCD00017525, NSC26825, CHEMBL501163, SCHEMBL4410910, SCHEMBL7952964, SCHEMBL9211377, DTXSID50282612, CHEBI:165215, NSC 26825, NSC-26825, AKOS003855607, CS-W012808, FE71212, HY-W012092, AC-11226, AS-60112, SY048478, DB-053986, ST50406898, T2015, D70104, Z53836337

Application

Ethyl 3,4,5-Trimethoxybenzoate serves as a key intermediate in the synthesis of bioactive compounds, particularly in the development of vasodilatory and antimicrobial agents. Its trimethoxy aromatic structure is leveraged in fragment-based drug design for optimizing pharmacokinetic properties. Researchers also employ it in polymer chemistry to modify resin solubility and crosslinking behavior. The compound’s stability under acidic conditions makes it suitable for esterification and transesterification studies.

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