1,4-Benzenedicarboxylic acid, monobutyl ester

Base Information

• Chemical Name: 1,4-Benzenedicarboxylic acid, monobutyl ester
• CAS No.: 1818-06-0
• Molecular Formula: C12H14O4
• Molecular Weight: 222.241
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID00883754
• Nikkaji Number: J421.594J
• Wikidata: Q82862590
• Mol file: 1818-06-0.mol

Synonyms:4-(butoxycarbonyl)benzoic acid;1818-06-0;4-butoxycarbonylbenzoic acid;1,4-Benzenedicarboxylic acid, monobutyl ester;1,4-Benzenedicarboxylic acid, 1-butyl ester;1,4-Benzenedicarboxylic acid hydrogen 1-butyl ester;SCHEMBL37477;Terephthalic acid 1-butyl ester;DTXSID00883754

Chemical Property of 1,4-Benzenedicarboxylic acid, monobutyl ester

Chemical Property:

• Vapor Pressure: 5.49E-06mmHg at 25°C
• Boiling Point: 365.6°Cat760mmHg
• Flash Point: 139.2°C
• PSA: 63.60000
• Density: 1.173g/cm³
• LogP: 2.34170
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 222.08920892
• Heavy Atom Count: 16
• Complexity: 241

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-(BUTOXYCARBONYL)BENZOIC ACID 95.00% ^*data from reagent 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)O

Technology Process of 1,4-Benzenedicarboxylic acid, monobutyl ester

There total 10 articles about 1,4-Benzenedicarboxylic acid, monobutyl 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: 92.0%

1-bromo-butane (109-65-9) + terephthalic acid (100-21-0) → Terephthalic acid mono-n-butyl ester (1818-06-0)

Guidance literature:

With triethylamine; for 1h; Heating; Inert atmosphere; Ionic liquid;

DOI:10.3906/kim-0904-39

Reference yield: 80.0%

terephthalic acid (100-21-0) + butan-1-ol (71-36-3) → Terephthalic acid mono-n-butyl ester (1818-06-0) + di-n-butyl terephthalate (1962-75-0)

Guidance literature:

With sulfuric acid; for 6h; Reflux;

Reference yield: 13.0%

di-n-butyl terephthalate (1962-75-0) → Terephthalic acid mono-n-butyl ester (1818-06-0)

Guidance literature:

With potassium hydroxide; In butan-1-ol; for 3.5h; Heating;

DOI:10.1080/00397910601039226

upstream raw materials:

di-n-butyl terephthalate

terephthalic acid

butan-1-ol

di-tert-butyl terephthalate

Downstream raw materials:

4-(hydroxycarbamoyl)benzoic acid

Refernces

• 1、 Goek, Yetkin,Alici, Buelent,Cetinkaya, Enginc,OeZdemir, Ismail,Oezeroglu, Ozlem. "Ionic liquids as solvent for efficient esterification of carboxylic acids with alkyl halides". experimental part. p. 187 - 191. Retrieved 2010/09/11.
• 2、 Seliger, H.,Bitar, M. B.,Goeldner, E.,Kittel, I.,Kilian, H. G.. "PREPARATION AND PROPERTIES OF OLIGOMERS OF DEFINED CHAIN LENGTH AND STRUCTURE AS MODELS FOR TECHNICAL COPOLYMERS". . p. 171 - 186. Retrieved 2007/10/03.