3-(4-TERT-BUTYL-PHENYL)-PROPIONIC ACID

Base Information

• Chemical Name: 3-(4-TERT-BUTYL-PHENYL)-PROPIONIC ACID
• CAS No.: 1208-64-6
• Molecular Formula: C13H18 O2
• Molecular Weight: 206.285
• Hs Code.: 2916399090
• European Community (EC) Number: 831-366-7
• DSSTox Substance ID: DTXSID30407023
• Nikkaji Number: J1.347.100B
• Mol file: 1208-64-6.mol

Synonyms:Hydrocinnamicacid, p-tert-butyl- (6CI,7CI,8CI); (4-tert-Butylbenzyl)acetic acid;3-(4-tert-Butylphenyl)propanoic acid; 3-(4-tert-Butylphenyl)propionic acid

Chemical Property of 3-(4-TERT-BUTYL-PHENYL)-PROPIONIC ACID

Chemical Property:

• Vapor Pressure: 0.000149mmHg at 25°C
• Melting Point: 95°C
• Boiling Point: 318.6°Cat760mmHg
• PKA: 4.70±0.10(Predicted)
• Flash Point: 215.7°C
• PSA: 37.30000
• Density: 1.031g/cm³
• LogP: 3.00130
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 207

Purity/Quality:

98%min ^*data from raw suppliers

3-(4-tert-Butylbenzene)propionicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)CCC(=O)O

Technology Process of 3-(4-TERT-BUTYL-PHENYL)-PROPIONIC ACID

There total 25 articles about 3-(4-TERT-BUTYL-PHENYL)-PROPIONIC 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: 97.0%

(E)-3-[4-(1,1-dimethylethyl)phenyl]-2-propenoic acid phenylmethyl ester → 3-(4-tert-butylphenyl)propionic acid (1208-64-6)

Guidance literature:

In palladium-carbon; ethanol;

Reference yield: 96.0%

carbon dioxide (124-38-9,18923-20-1) + 4-tert-Butylstyrene (1746-23-2,26009-55-2) → 3-(4-tert-butylphenyl)propionic acid (1208-64-6)

Guidance literature:

With triethanolamine; tetraethylammonium iodide; In N,N-dimethyl-formamide; at 20 ℃; for 3.5h; under 760.051 Torr; regioselective reaction; Electrochemical reaction;

DOI:10.1021/jacs.9b13305

Reference yield: 95.0%

4-tert-butyl-trans-cinnamic acid (1208-65-7) → 3-(4-tert-butylphenyl)propionic acid (1208-64-6)

Guidance literature:

With hydrogen; palladium 10% on activated carbon; In tetrahydrofuran; at 20 ℃; for 2h;

upstream raw materials:

3-(4-tert-butylphenyl)propionaldehyde

3-(4-tert-butyl-phenyl)propionic acid methyl ester

2-(4-tert-butylbenzyl)diethylmalonate

ethyl 3-(4-(tert-butyl)phenyl)propanoate

Downstream raw materials:

3-(4-tert-butyl-phenyl)-propionic acid amide

4-nitrophenyl 3-(4-t-butylphenyl)propionate

vinyl 3-(4-t-butylphenyl)propanoate

3-(4-tert-butyl)phenylpropanoyl chloride

Refernces

• 1、 Sguazzini, Elena,Schmidt, Hayden R.,Iyer, Kavita A.,Kruse, Andrew C.,Dukat, Ma?gorzata. "Reevaluation of fenpropimorph as a σ receptor ligand: Structure-affinity relationship studies at human σ1 receptors". . p. 2912 - 2919. Retrieved 2017.
• 2、 Alkayal, Anas,Buckley, Benjamin R.,Malkov, Andrei V.,Montanaro, Stephanie,Tabas, Volodymyr,Wright, Iain A.. "Harnessing Applied Potential: Selective β-Hydrocarboxylation of Substituted Olefins". supporting information. . Retrieved 2020/02/13.
• 3、 -. "Preparation method of organic carboxylic acid". Paragraph 0077-0079. . Retrieved 2019/10/15.