Ethyl 3,4,5-Trimethoxybenzoate

Base Information

• Chemical Name: Ethyl 3,4,5-Trimethoxybenzoate
• CAS No.: 6178-44-5
• Molecular Formula: C12H16 O5
• Molecular Weight: 240.256
• Hs Code.: 2918990090
• NSC Number: 26825
• DSSTox Substance ID: DTXSID50282612
• Nikkaji Number: J1.438.658K
• Wikidata: Q72477587
• Metabolomics Workbench ID: 48278
• ChEMBL ID: CHEMBL501163
• Mol file: 6178-44-5.mol

Synonyms:Ethyl 3,4,5-Trimethoxybenzoate;6178-44-5;3,4,5-Trimethoxybenzoic Acid Ethyl Ester;NSC26825;ethyltrimethoxy benzoate;CHEMBL501163;SCHEMBL4410910;DTXSID50282612;CHEBI:165215;Ethyl 3,4,5-trimethoxybenzoate;AMY32800;MFCD00017525;NSC 26825;NSC-26825;AKOS003855607;CS-W012808;HY-W012092;AC-11226;AS-60112;FT-0636014;T2015;D70104;Z53836337

Chemical Property of Ethyl 3,4,5-Trimethoxybenzoate

Chemical Property:

• Vapor Pressure: 0.00189mmHg at 25°C
• Melting Point: 54 °C
• Boiling Point: 292 °C at 760 mmHg
• Flash Point: 123.4 °C
• PSA: 53.99000
• Density: 1.113 g/cm³
• LogP: 1.88910
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 240.09977361
• Heavy Atom Count: 17
• Complexity: 229

Purity/Quality:

98%,99%, ^*data from raw suppliers

Ethyl 3,4,5-Trimethoxybenzoate >96.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC

Technology Process of Ethyl 3,4,5-Trimethoxybenzoate

There total 15 articles about Ethyl 3,4,5-Trimethoxybenzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.0%

ethanol (64-17-5) + Eudesmic acid (118-41-2) → ethyl 3,4,5-trimethoxybenzoate (6178-44-5)

Guidance literature:

With sulfuric acid; for 3h; Heating;

DOI:10.1248/cpb.40.1047

Reference yield: 98.0%

Triethyl orthoacetate (78-39-7) + Eudesmic acid (118-41-2) → ethyl 3,4,5-trimethoxybenzoate (6178-44-5)

Guidance literature:

In various solvent(s); at 80 ℃; for 4.5h;

DOI:10.1016/j.tet.2005.09.147

Reference yield: 96.0%

Ethyl gallate (831-61-8) + methyl iodide (74-88-4) → ethyl 3,4,5-trimethoxybenzoate (6178-44-5)

Guidance literature:

With potassium carbonate; In acetone; at 25 ℃; Inert atmosphere;

DOI:10.1002/ejoc.201402761

upstream raw materials:

diazomethane

Ethyl gallate

3,4,5-trimethoxybenzoic acid methyl ester

dimethyl sulfate

Downstream raw materials:

1-(2,3,4-trimethoxy-phenyl)-3-(3,4,5-trimethoxy-phenyl)-propane-1,3-dione

1,2,3-trimethoxy-5-(methoxymethyl)benzene

Refernces

• 1、 -. "HCK INHIBITORS FOR THE TREATMENT OF FIBROSIS AND CANCER". Paragraph 00103; 00106; 00108. . Retrieved 2020/10/20.
• 2、 Sun, Shirong,Akiyama, Takuya,Yokoyama, Tomoya,Matsumoto, Yuji. "Differences in the Mechanisms of MnO2Oxidation between Lignin Model Compounds with the p-Hydroxyphenyl, Guaiacyl, and Syringyl Nuclei". . p. 6819 - 6825. Retrieved 2020/07/02.