Methyl 3-ethoxybenzoate

Base Information

• Chemical Name: Methyl 3-ethoxybenzoate
• CAS No.: 108593-47-1
• Molecular Formula: C10H12O3
• Molecular Weight: 180.203
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID60390853
• Nikkaji Number: J461.269H
• Wikidata: Q82187928
• Mol file: 108593-47-1.mol

Synonyms:methyl 3-ethoxybenzoate;108593-47-1;Benzoic acid, 3-ethoxy-, methyl ester;3-Ethoxybenzoic acid methyl ester;SCHEMBL644216;DTXSID60390853;IFLQNIVRGRISMD-UHFFFAOYSA-N;3-Ethoxy-benzoic acid methyl ester;3-ethoxy-benzoic-acid-methyl-ester;MFCD00017263;STK063351;AKOS000348747;BS-23614;CS-0206524;FT-0628554;E85369;A895243

Chemical Property of Methyl 3-ethoxybenzoate

Chemical Property:

• Vapor Pressure: 0.0139mmHg at 25°C
• Refractive Index: 1.5200
• Boiling Point: 100oC 2mm
• Flash Point: 100°C/2mm
• PSA: 35.53000
• Density: 1.073g/cm3
• LogP: 1.87190
• Storage Temp.: Room temperature.
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 180.078644241
• Heavy Atom Count: 13
• Complexity: 168

Purity/Quality:

98%Min ^*data from raw suppliers

Methyl3-ethoxybenzoate ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=CC=CC(=C1)C(=O)OC

Technology Process of Methyl 3-ethoxybenzoate

There total 6 articles about Methyl 3-ethoxybenzoate 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:

4-ethoxy-pyran-2-one (98546-40-8) + propynoic acid methyl ester (922-67-8) → methyl 4-ethoxybenzoate (23676-08-6) + 3-Ethoxybenzoesaeure-methylester (108593-47-1)

Guidance literature:

at 200 ℃; for 2h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

Reference yield:

chloroethane (75-00-3) + methyl 3-hydroxybenzoate (19438-10-9) → 3-Ethoxybenzoesaeure-methylester (108593-47-1)

Guidance literature:

With potassium carbonate; In acetonitrile; at 50 ℃; for 12h;

DOI:10.1016/j.ejmech.2020.113106

Reference yield:

ethyl bromide (74-96-4) + methyl 3-hydroxybenzoate (19438-10-9) → 3-Ethoxybenzoesaeure-methylester (108593-47-1)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 90 ℃;

DOI:10.1002/jms.1399

upstream raw materials:

diazomethane

3-ethoxybenzoic acid

4-ethoxy-pyran-2-one

propynoic acid methyl ester

Downstream raw materials:

methyl 2-(3-ethoxy-1-methyloxycarbonyl-2,5-cyclohexadienyl)acetate

3-ethoxybenzoic acid

Refernces

• 1、 Hu, Lijun,Ren, Qiang,Deng, Liming,Zhou, Zongtao,Cai, Zongyu,Wang, Bin,Li, Zheng. "Design, synthesis, and biological studies of novel 3-benzamidobenzoic acid derivatives as farnesoid X receptor partial agonist". supporting information. . Retrieved 2020/12/25.
• 2、 Attygalle, Athula B.,Bialecki, Jason B.,Nishshanka, Upul,Weisbecker, Carl S.,Ruzicka, Josef. "Loss of benzene to generate an enolate anion by a site-specific double-hydrogen transfer during CID fragmentation of o-alkyl ethers of ortho-hydroxybenzoic acids". experimental part. p. 1224 - 1234. Retrieved 2009/09/29.