Methyl 3,4-dimethylbenzoate

Base Information

• Chemical Name: Methyl 3,4-dimethylbenzoate
• CAS No.: 38404-42-1
• Molecular Formula: C10H12O2
• Molecular Weight: 164.204
• Hs Code.: 2916399090
• European Community (EC) Number: 919-860-1,640-258-7
• DSSTox Substance ID: DTXSID10334489
• Nikkaji Number: J45.123A
• Wikidata: Q63398755
• Mol file: 38404-42-1.mol

Synonyms:Methyl 3,4-dimethylbenzoate;38404-42-1;3,4-Dimethylbenzoic acid methyl ester;Benzoic acid, 3,4-dimethyl-, methyl ester;methyl 3,4-dimethyl benzoate;Methyl 3,4-dimethylbenzoate #;DTXSID10334489;AMY24773;AB7513;MFCD00219861;AKOS002392966;FS-2595;3,4-(CH3)3-C6H3-CO2CH3;A6510;CS-0187734;FT-0628501;EN300-7398844;J-522113;Q63398755

Chemical Property of Methyl 3,4-dimethylbenzoate

Chemical Property:

• Vapor Pressure: 0.0307mmHg at 25°C
• Melting Point: 35-37℃
• Refractive Index: 1.508
• Boiling Point: 244.247 °C at 760 mmHg
• Flash Point: 106.776 °C
• PSA: 26.30000
• Density: 1.027 g/cm³
• LogP: 2.09000
• Water Solubility.: Insoluble in water.
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 164.083729621
• Heavy Atom Count: 12
• Complexity: 165

Purity/Quality:

99% ^*data from raw suppliers

Methyl3,4-dimethylbenzoate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)OC)C
• Uses: It is used to produce 3,4-Dimethyl-benzyl alcohol.

Technology Process of Methyl 3,4-dimethylbenzoate

There total 13 articles about Methyl 3,4-dimethylbenzoate 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: 99.0%

methanol (67-56-1) + 3,4-dimethylbenzoic acid (619-04-5) → methyl 3,4-dimethylbenzoate (38404-42-1)

Guidance literature:

With thionyl chloride; at 20 ℃; for 24h; Cooling with ice;

DOI:10.1021/jm100060b

Reference yield: 97.0%

3,4-dimethylbenzoic acid (619-04-5) → methyl 3,4-dimethylbenzoate (38404-42-1)

Guidance literature:

With sulfuric acid; In methanol; water;

Reference yield: 94.0%

methanol (67-56-1) + 3,4-dimethylbenzyl alcohol (6966-10-5) → methyl 3,4-dimethylbenzoate (38404-42-1)

Guidance literature:

methanol; With sodium tetrachloroaurate(III) dihyrate; potassium carbonate; at 20 ℃; for 0.0166667h; Green chemistry;

3,4-dimethylbenzyl alcohol; at 20 ℃; for 0.0333333h; Green chemistry;

With oxygen; at 80 ℃; under 760.051 Torr; Autoclave; Green chemistry;

DOI:10.1039/c3gc42075b

upstream raw materials:

methanol

3,4-dimethylbenzoic acid

o-xylene

4-bromo-o-xylene

Downstream raw materials:

4-methoxycarbonyl-1,2-bis(dibromomethyl)benzene

3,4-dimethylbenzyl alcohol

4-bromomethyl-3-methylbenzoic acid methyl ester

4-(4-methylpiperazin-1-yl)-6-(3,4-dimethylphenyl)-1,3,5-triazin-2-amine

Refernces

• 1、 Bismuto, Alessandro,Boehm, Philip,Morandi, Bill,Roediger, Sven. "Palladium-Catalyzed Chlorocarbonylation of Aryl (Pseudo)Halides Through In Situ Generation of Carbon Monoxide". . p. 17887 - 17896. Retrieved 2020/08/19.
• 2、 Guo, Yingying,Song, Shuaishuai,Zheng, Ya,Li, Renjie,Peng, Tianyou. "Synthesis and characterization of an A2BC type phthalocyanine and its visible-light-responsive photocatalytic H2 production performance on graphitic carbon nitride". supporting information. p. 14071 - 14079. Retrieved 2016/11/05.