Benzoic acid, 2-methyl-, butyl ester

Base Information

• Chemical Name: Benzoic acid, 2-methyl-, butyl ester
• CAS No.: 65382-88-9
• Molecular Formula: C12H16O2
• Molecular Weight: 192.258
• DSSTox Substance ID: DTXSID50215703
• Nikkaji Number: J47.846F
• Wikidata: Q63393037
• Mol file: 65382-88-9.mol

Synonyms:Benzoic acid, 2-methyl-, butyl ester;65382-88-9;AI3-21491;Benzoic acid,2-methyl, butyl ester;n-Butyl 2-methylbenzoate;o-Toluic acid butyl ester;BUTYL ORTHO TOLUATE;SCHEMBL6057039;DTXSID50215703;Q63393037

Chemical Property of Benzoic acid, 2-methyl-, butyl ester

Chemical Property:

• Vapor Pressure: 0.0132mmHg at 25°C
• Boiling Point: 259.1°Cat760mmHg
• Flash Point: 113.7°C
• Density: 0.995g/cm³
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 177

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1C

Technology Process of Benzoic acid, 2-methyl-, butyl ester

There total 17 articles about Benzoic acid, 2-methyl-, butyl ester 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: 87.0%

2-methylphenyl aldehyde (529-20-4) + butan-1-ol (71-36-3) → o-toluic acid n-butyl ester (65382-88-9)

Guidance literature:

With {(Pd{Fe(η5-C5H5)(η5-C5H3C(CH3)=NPh)}(μ-Cl))2}; caesium carbonate; benzyl chloride; triphenylphosphine; In tetrahydrofuran; at 70 ℃; for 12h; Inert atmosphere;

DOI:10.1002/aoc.3069

Reference yield: 81.0%

carbon monoxide (201230-82-2) + 5,5-dimethyl-2-(o-tolyl)-1,3,2-dioxaborinane (91994-11-5) + butan-1-ol (71-36-3) → o-toluic acid n-butyl ester (65382-88-9)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; triethylamine; at 40 ℃; for 24h; under 760.051 Torr;

DOI:10.1002/anie.201000460

Reference yield: 81.0%

2-methyl-benzyl alcohol (89-95-2) + butan-1-ol (71-36-3) → o-toluic acid n-butyl ester (65382-88-9)

Guidance literature:

With dihydrogen peroxide; bromine; In dichloromethane; water; for 4h; Reflux;

upstream raw materials:

n-butyl formate

2-methylchlorobenzene

carbon monoxide

5,5-dimethyl-2-(o-tolyl)-1,3,2-dioxaborinane

Refernces

• 1、 Villoria-del-álamo, Beatriz,Rojas-Buzo, Sergio,García-García, Pilar,Corma, Avelino. "Zr-MOF-808 as Catalyst for Amide Esterification". supporting information. p. 4588 - 4598. Retrieved 2020/12/25.
• 2、 Kong, Weiguang,Li, Bingnan,Xu, Xuezhao,Song, Qiuling. "Fe-Catalyzed Aerobic Oxidative C-CN Bond Cleavage of Arylacetonitriles Leading to Various Esters". . p. 8436 - 8443. Retrieved 2016/09/28.