Ethyl 3-methylbenzoate

Base Information

• Chemical Name: Ethyl 3-methylbenzoate
• CAS No.: 120-33-2
• Molecular Formula: C10H12O2
• Molecular Weight: 164.204
• Hs Code.: 2942000000
• European Community (EC) Number: 204-386-3
• NSC Number: 20009
• UNII: H3AK4M7DH5
• DSSTox Substance ID: DTXSID70152641
• Nikkaji Number: J136.974A
• Wikidata: Q72475802
• Mol file: 120-33-2.mol

Synonyms:Ethyl 3-methylbenzoate;120-33-2;Ethyl m-toluate;Benzoic acid, 3-methyl-, ethyl ester;Ethyl m-methylbenzoate;Ethyl-3-methylbenzoate;3-Methylbenzoic acid ethyl ester;3-Methyl-benzoic acid ethyl ester;m-Toluic acid, ethyl ester;H3AK4M7DH5;AI3-30145;EINECS 204-386-3;NSC-20009;Ethyl3-methylbenzoate;ETHYLM-TOLUATE;Ethyl m-toluate, 99%;UNII-H3AK4M7DH5;m-Toluylic acid, ethyl ester;SCHEMBL570920;DTXSID70152641;NSC20009;BENZOATE, 3-METHYL-, ETHYL;MFCD00009114;NSC 20009;AKOS008948084;s12346;AC-20571;BS-20053;CS-0169763;FT-0626208;A804489;J-004315

Chemical Property of Ethyl 3-methylbenzoate

Chemical Property:

• Appearance/Colour: clear colorless to pale yellow liquid
• Vapor Pressure: 0.0524mmHg at 25°C
• Refractive Index: 1.5055-1.5075
• Boiling Point: 234.6 °C at 760 mmHg
• Flash Point: 101.1 °C
• PSA: 26.30000
• Density: 1.025 g/cm³
• LogP: 2.17170
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 164.083729621
• Heavy Atom Count: 12
• Complexity: 154

Purity/Quality:

99% ^*data from raw suppliers

Ethyl3-Methylbenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 24/25-36-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=CC(=C1)C
• Uses: Ethyl m-toluate may be used in chemical synthesis.

Technology Process of Ethyl 3-methylbenzoate

There total 33 articles about Ethyl 3-methylbenzoate 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: 97.0%

ethanol (64-17-5) + carbon monoxide (201230-82-2) + 3-Iodotoluene (625-95-6) → ethyl 3-methylbenzoate (120-33-2)

Guidance literature:

With 4 A molecular sieve; (Ph₃P)PdCl₂; In tetrahydrofuran; at 100 ℃; for 24h; under 22800 Torr;

DOI:10.1016/S0040-4039(00)92294-9

Reference yield: 97.0%

4,7,7-trimethyl-8-oxo-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid ethyl ester → ethyl 3-methylbenzoate (120-33-2)

Guidance literature:

In methanol; for 18h; UV-irradiation;

DOI:10.1002/ejoc.200600451

Reference yield: 90.0%

ethanol (64-17-5) + m-tolyl aldehyde (620-23-5) → ethyl 3-methylbenzoate (120-33-2) + m-Toluic acid (99-04-7)

Guidance literature:

With sodium cyanide; In N,N-dimethyl-formamide; at 80 ℃; for 24h; Molecular sieve;

DOI:10.1002/bkcs.10398

upstream raw materials:

ethanol

3-Methylbenzonitrile

m-Toluic acid

ethyl (E)-3-acetyloxy-2-propenoate

Downstream raw materials:

3-methyl-benzoic acid-(2-hydroxy-ethylamide)

m-tolyl aldehyde

3-methylbenzyl alcohol

3-methyl-1-[3-(tetrahydro-pyran-2-yloxy)-propyl]-cyclohexa-2,5-dienecarboxylic acid ethyl ester

Refernces

• 1、 Sun, Libo,Xing, Hongzhu,Liang, Zhiqiang,Yu, Jihong,Xu, Ruren. "A 4 + 4 strategy for synthesis of zeolitic metal-organic frameworks: An indium-MOF with SOD topology as a light-harvesting antenna". . p. 11155 - 11157. Retrieved 2013.
• 2、 Shim, Sang Chul,Antebi, Shlomo,Alper, Howard. "Desulfurization and Carbonylation of Mercaptans". . p. 147 - 149. Retrieved 1985.
• 3、 Ali, Tammar Hussein,Heidelberg, Thorsten,Hussen, Rusnah Syahila Duali. "Base-induced cyclization of derivatives of bispropargylated acetic acid to m -toluic acid". . p. 1361 - 1364. Retrieved 2015.
• 4、 Liu, Jie,Zhang, Guang-Yu,Zhang, Zhe,Li, Bo,Chai, Fei,Wang, Qi,Zhou, Zi-Dan,Xu, Ling-Ling,Wang, Shou-Kai,Jin, Zhen,Tang, You-Zhi. "Design, synthesis, in vitro and in vivo evaluation against MRSA and molecular docking studies of novel pleuromutilin derivatives bearing 1, 3, 4-oxadiazole linker". . . Retrieved 2021/05/17.
• 5、 Bai, Hangyu,Jiang, Weiqi,Li, Qi,Li, Tian,Ma, Shichuang,Shi, Baojun,Wu, Wenjun. "Design, Synthesis, and Study of the Insecticidal Activity of Novel Steroidal 1,3,4-Oxadiazoles". . p. 11572 - 11581. Retrieved 2021/10/12.