Methyl 2,5-dimethylbenzoate

Base Information

• Chemical Name: Methyl 2,5-dimethylbenzoate
• CAS No.: 13730-55-7
• Molecular Formula: C10H12O2
• Molecular Weight: 164.204
• Hs Code.: 2916399090
• NSC Number: 118435
• DSSTox Substance ID: DTXSID00297837
• Nikkaji Number: J45.122C
• Wikidata: Q63396234
• Mol file: 13730-55-7.mol

Synonyms:Methyl 2,5-dimethylbenzoate;13730-55-7;Benzoic acid, 2,5-dimethyl-, methyl ester;2,5-Dimethylbenzoic acid methyl ester;methyl p-methyltoluate;2,5-DIMETHYL-BENZOIC ACID METHYL ESTER;Methyl-(2,5-dimethyl)benzoate;SCHEMBL1170022;DTXSID00297837;METHYL-2,5-DIMETHYLBENZOATE;MFCD06203655;NSC118435;AKOS002392967;NSC-118435;2,5-dimethyl benzoic acid methyl ester;Benzoic acid,5-dimethyl-, methyl ester;2,5-(CH3)2-C6H3-COOCH3;CS-0318568;FT-0732000;E97753;Q63396234

Chemical Property of Methyl 2,5-dimethylbenzoate

Chemical Property:

• Vapor Pressure: 0.0744mmHg at 25°C
• Boiling Point: 228.2°Cat760mmHg
• Flash Point: 98.4°C
• PSA: 26.30000
• Density: 1.027g/cm³
• LogP: 2.09000
• 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

Methyl2,5-Dimethylbenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)C)C(=O)OC

Technology Process of Methyl 2,5-dimethylbenzoate

There total 15 articles about Methyl 2,5-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: 97.6%

methyl iodide (74-88-4) + 2,5-dimethylbenzoic acid (610-72-0) → methyl 2,5-dimethylbenzoate (13730-55-7)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃;

Reference yield: 97.0%

methanol (67-56-1) + 2,5-dimethylbenzoic acid (610-72-0) → methyl 2,5-dimethylbenzoate (13730-55-7)

Guidance literature:

With thionyl chloride; at 20 ℃; for 48h;

Reference yield: 91.0%

methanol (67-56-1) + 2,5-dimethylbenzaldehyde (5779-94-2) → methyl 2,5-dimethylbenzoate (13730-55-7)

Guidance literature:

With iron(III) perchlorate hydrate; dihydrogen peroxide; In water; at 0 - 20 ℃; for 20h;

DOI:10.1002/ejoc.200801176

upstream raw materials:

methanol

2,5-dimethylbenzoic acid

4-bromo-m-xylene

carbonic acid dimethyl ester

Downstream raw materials:

methyl 2,5-bis(bromomethyl)benzoate

2,5-dimethyl-3-nitro-benzoic acid methyl ester

dimethyl-2,5 nitro-3 benzaldehyde

4-(2,5-dimethyl-3-nitro-benzylamino)-piperidine-1-carboxylic acid tert-butyl ester

Refernces

• 1、 Ngola, Sarah M.,Kearney, Patrick C.,Mecozzi, Sandro,Russell, Keith,Dougherty, Dennis A.. "A Selective Receptor for Arginine Derivatives in Aqueous Media. Energetic Consequences of Salt Bridges That Are Highly Exposed to Water". . p. 1192 - 1201. Retrieved 1999.
• 2、 -. "Novel PTP1B enzyme inhibitor, preparation method and applications thereof". Paragraph 0081; 0140-0141. . Retrieved 2017/08/31.
• 3、 Poty, Sophie,Désogère, Pauline,Goze, Christine,Boschetti, Frédéric,D'huys, Thomas,Schols, Dominique,Cawthorne, Christopher,Archibald, Stephen J.,Ma?cke, Helmut R.,Denat, Franck. "New AMD3100 derivatives for CXCR4 chemokine receptor targeted molecular imaging studies: Synthesis, anti-HIV-1 evaluation and binding affinities". . p. 5004 - 5016. Retrieved 2015/03/18.