p-Toluate

Base Information

• Chemical Name: p-Toluate
• CAS No.: 5118-31-0
• Molecular Formula: C8H7O2-
• Molecular Weight: 135.142
• DSSTox Substance ID: DTXSID00199201
• Nikkaji Number: J209.457F
• Wikidata: Q27103928
• Mol file: 5118-31-0.mol

Synonyms:4-methylbenzoate;4-toluic acid;4-toluic acid, barium salt;4-toluic acid, cadmium salt;4-toluic acid, calcium salt;4-toluic acid, potassium salt;4-toluic acid, zinc salt;p-methylbenzoate;p-toluenecarboxylate;p-toluic acid

Chemical Property of p-Toluate

Chemical Property:

• Boiling Point: 150-153 °C(Press: 0.9 Torr)
• PSA: 40.13000
• LogP: 0.35850
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 135.044604462
• Heavy Atom Count: 10
• Complexity: 118

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(=O)[O-]

Technology Process of p-Toluate

There total 15 articles about p-Toluate 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:

N,N-dimethyl-4-toluamide (14062-78-3) → 4-methylbenzoate (5118-31-0) + dimethyl amine (124-40-3)

Guidance literature:

With hydroxide; In water; at 100 ℃; Rate constant; Mechanism;

DOI:10.1021/jo00241a006

Reference yield:

S-4-methylbenzoyl coenzyme A (149834-12-8) → 4-methylbenzoate (5118-31-0) + coenzyme A (85-61-0)

Guidance literature:

With HEPES buffer; at 25 ℃; pH=7.5; Further Variations:; Reagents; pH-values; Enzyme kinetics;

DOI:10.1016/j.bioorg.2006.07.002

Reference yield:

pyrrolidin-1-yl(p-tolyl)methanone (59746-40-6) → pyrrolidine-1-d1 (694-00-8) + 4-methylbenzoate (5118-31-0)

Guidance literature:

With [D]-sodium hydroxide; water-d2; In 1,4-dioxane-d8; at 70 ℃; Solvent; Kinetics; Inert atmosphere;

DOI:10.3390/molecules23092363

upstream raw materials:

phenyl p-methylbenzoate

N,N-dimethyl-4-toluamide

p-Toluic acid

4-nitrophenyl 4-methylbenzoate

Downstream raw materials:

p-Toluic acid

p-benzenedicarboxylate dianion

Refernces

• 1、 Knappke, Christiane E. I.,Arduengo, Anthony J.,Jiao, Haijun,Neudoerfl, Joerg-Martin,Jacobivonwangelin, Axel. "On the dual role of N-heterocyclic carbenes as bases and nucleophiles in reactions with organic halides". body text. p. 3784 - 3795. Retrieved 2012/01/11.
• 2、 Song, Feng,Zhuang, Zhihao,Dunaway-Mariano, Debra. "Structure-activity analysis of base and enzyme-catalyzed 4-hydroxybenzoyl coenzyme A hydrolysis". . p. 1 - 10. Retrieved 2008/09/16.