4-Tert-butyl-2,6-dimethylbenzoic acid

Base Information

• Chemical Name: 4-Tert-butyl-2,6-dimethylbenzoic acid
• CAS No.: 58537-98-7
• Molecular Formula: C13H18O2
• Molecular Weight: 206.285
• DSSTox Substance ID: DTXSID00372350
• Nikkaji Number: J308.895B
• Wikidata: Q82160016
• ChEMBL ID: CHEMBL1500157
• Mol file: 58537-98-7.mol

Synonyms:4-tert-butyl-2,6-dimethylbenzoic acid;58537-98-7;4-(tert-butyl)-2,6-dimethylbenzoic acid;Maybridge3_006621;4-t-butyl-2,6-dimethylbenzoic acid;MLS000850919;SCHEMBL501930;CHEMBL1500157;DTXSID00372350;BEVOWXHJERCALW-UHFFFAOYSA-N;HMS1449M21;HMS2799E18;AKOS022539412;2.6-Dimethyl-4-tert.-butylbenzoesaure;5-tert-Butyl-1,3-dimethylbenzoic acid;IDI1_018008;4-(tert-butyl)-2,6-dimethylbenzoicacid;SMR000456936;TS-00379

Chemical Property of 4-Tert-butyl-2,6-dimethylbenzoic acid

Chemical Property:

• PSA: 37.30000
• LogP: 3.29910
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 227

Purity/Quality:

99% ^*data from raw suppliers

4-tert-Butyl-2,6-dimethylbenzoic acid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1C(=O)O)C)C(C)(C)C

Technology Process of 4-Tert-butyl-2,6-dimethylbenzoic acid

There total 12 articles about 4-Tert-butyl-2,6-dimethylbenzoic acid 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: 63.0%

4-t-butyl-2,6-dimethylbromobenzene (5345-05-1) → 2,6-dimethyl-4-tert-butylbenzoic acid (58537-98-7)

Guidance literature:

With magnesium; In diethyl ether; ethylene dibromide;

Reference yield: 61.8%

2,6-Dimethyl-4-tert-butylbenzaldehyde (85151-95-7) → 2,6-dimethyl-4-tert-butylbenzoic acid (58537-98-7)

Guidance literature:

With potassium permanganate; In acetone; for 1h; Heating;

DOI:10.1021/jo00157a015

Reference yield: 60.0%

4-t-butyl-2,6-dimethylbromobenzene (5345-05-1) + carbon dioxide (124-38-9,18923-20-1) → 2,6-dimethyl-4-tert-butylbenzoic acid (58537-98-7)

Guidance literature:

With magnesium; In diethyl ether;

upstream raw materials:

4-t-butyl-2,6-dimethylbromobenzene

4-tert-butyl-2,6-dimethylbenzyl chloride

2,6-dimethyl-5-tert-butylbenzyl alcohol

2,6-Dimethyl-4-tert-butylbenzaldehyde

Downstream raw materials:

formaldehyd

5-tert-Butyl-m-xylene

methylammonium carbonate

methyl 2,6-bis(bromomethyl)-4-tert-butylbenzoate

Refernces

• 1、 -. "Tetrahydrofuran-containing macrocyclic polyether carboxylic acids". . . Retrieved 2008/06/13.
• 2、 Tashiro, Masashi,Yamato, Takehiko. "Metacyclophanes and Related Compounds. 8. Preparation and Reaction of 8,16-Diformylmetacyclophanes". . p. 1461 - 1468. Retrieved 2007/10/02.