1,4-Benzenedicarboxylic acid, butyl methyl ester

Base Information

• Chemical Name: 1,4-Benzenedicarboxylic acid, butyl methyl ester
• CAS No.: 52392-55-9
• Molecular Formula: C13H16O4
• Molecular Weight: 236.268
• DSSTox Substance ID: DTXSID50455102
• Nikkaji Number: J877.065D
• Wikidata: Q82276964

Synonyms:1,4-Benzenedicarboxylic acid, butyl methyl ester;52392-55-9;4-O-butyl 1-O-methyl benzene-1,4-dicarboxylate;SCHEMBL6057132;DTXSID50455102;QLQUJFWQAAVXQO-UHFFFAOYSA-N;Terephthalic acid, butyl methyl ester;Terephthalic acid 1-methyl 4-butyl ester;1-BUTYL 4-METHYL BENZENE-1,4-DICARBOXYLATE

Chemical Property of 1,4-Benzenedicarboxylic acid, butyl methyl ester

Chemical Property:

• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 236.10485899
• Heavy Atom Count: 17
• Complexity: 254

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1,4-Benzenedicarboxylic acid, butyl methyl ester

There total 5 articles about 1,4-Benzenedicarboxylic acid, butyl methyl 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: 90.0%

carbon monoxide (201230-82-2) + methyl 4-iodobenzoate (619-44-3) + butan-1-ol (71-36-3) → n-Butyl methyl terephthalate (52392-55-9)

Guidance literature:

With tributyl-amine; silica-supported poly<3-(2-cyanoethylsulfanyl)propylsiloxane palladium>; at 100 ℃; for 25h; under 760 Torr;

DOI:10.1039/a702085f

Reference yield: 88.0%

carbon monoxide (201230-82-2) + 4-methoxycarbonylphenyl bromide (619-42-1) + butan-1-ol (71-36-3) → n-Butyl methyl terephthalate (52392-55-9)

Guidance literature:

With 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; triethylamine; palladium dichloride; at 120 ℃; for 12h; under 760.051 Torr;

DOI:10.1055/s-0030-1261193

Reference yield:

1,4-benzenedicarboxylic acid dimethyl ester (120-61-6) + 2-methyl-propan-1-ol (78-83-1) + butan-1-ol (71-36-3) → n-butyl isobutyl terephthalate (1020110-91-1) + n-Butyl methyl terephthalate (52392-55-9) + di-n-butyl terephthalate (1962-75-0) + diisobutyl terephthalate (18699-48-4) + methyl isobutyl terephthalate

Guidance literature:

With Amberlyst 36 resin; at 120 - 155 ℃; Overall yield = 90.4 %; Overall yield = 75.484 g;

upstream raw materials:

carbon monoxide

methyl 4-iodobenzoate

butan-1-ol

4-methoxycarbonylphenyl bromide

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