Ethyl 4-(4-T-butylphenyl)-4-oxobutyrate

Base Information

• Chemical Name: Ethyl 4-(4-T-butylphenyl)-4-oxobutyrate
• CAS No.: 75237-09-1
• Molecular Formula: C16H22O3
• Molecular Weight: 262.349
• Hs Code.: 2918300090
• ChEMBL ID: CHEMBL3092948
• DSSTox Substance ID: DTXSID60599304
• Wikidata: Q82495177
• Mol file: 75237-09-1.mol

Synonyms:75237-09-1;ETHYL 4-(4-T-BUTYLPHENYL)-4-OXOBUTYRATE;ethyl 4-(4-tert-butylphenyl)-4-oxobutanoate;MFCD02261394;SCHEMBL2451717;CHEMBL3092948;DTXSID60599304;PXHOSTSMXOPDRQ-UHFFFAOYSA-N;AKOS005943397;3-(4-t-butylbenzoyl)propanoic acid ethyl ester;ethyl 4-(4-tert-butylphenyl)-4-oxo-butanoate;ETHYL4-(4-T-BUTYLPHENYL)-4-OXOBUTYRATE

Chemical Property of Ethyl 4-(4-T-butylphenyl)-4-oxobutyrate

Chemical Property:

• Vapor Pressure: 9E-06mmHg at 25°C
• Boiling Point: 373.4°C at 760 mmHg
• Flash Point: 162.1°C
• PSA: 43.37000
• Density: 1.02g/cm³
• LogP: 3.51010
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 262.15689456
• Heavy Atom Count: 19
• Complexity: 306

Purity/Quality:

97% ^*data from raw suppliers

Ethyl4-(4-t-butylphenyl)-4-oxobutyrate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 4-(4-T-butylphenyl)-4-oxobutyrate

There total 9 articles about Ethyl 4-(4-T-butylphenyl)-4-oxobutyrate 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: 85.0%

ethyl 4-(4-(tert-butyl)phenyl)-4-oxobut-2-enoate (1073375-56-0) → ethyl 4-(4-(tert-butyl)phenyl)-4-oxobutanoate (75237-09-1)

Guidance literature:

With titanium(III) chloride; In tetrahydrofuran; water; acetone; at 20 ℃; for 0.166667h; Inert atmosphere;

DOI:10.1016/j.bmc.2013.10.011

Reference yield: 67.0%

4-tert-Butylstyrene (1746-23-2,26009-55-2) + ethyl glyoxylate hydrazone → ethyl 4-(4-(tert-butyl)phenyl)-4-oxobutanoate (75237-09-1)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; tert.-butylhydroperoxide; copper acetylacetonate; In isopropyl alcohol; at 80 ℃; for 8h;

Reference yield: 67.0%

diazoacetic acid ethyl ester (623-73-4) + 4-tert-Butylstyrene (1746-23-2,26009-55-2) → ethyl 4-(4-(tert-butyl)phenyl)-4-oxobutanoate (75237-09-1)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; tert.-butylhydroperoxide; copper acetylacetonate; In water; isopropyl alcohol; at 70 ℃; for 8h;

DOI:10.1039/c5cc05183e

upstream raw materials:

tert-butylbenzene

ethyl 3-(chloroformyl)propionate

monoethylsuccinylchloride

ethyl 4-(p-cyclohexylphenyl)-4-oxobutanoate

Downstream raw materials:

2-(2-(2-(4-t-butylphenyl)-5-oxopyrrolidin-1-yl)ethylthio)thiazole-4-carboxylic acid ethyl ester

4-(4-tert-butylphenyl)-4-oxobutyric acid

2-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid ethyl ester

Refernces

• 1、 Jiang, Jiewen,Liu, Jiajun,Yang, Ling,Shao, Ying,Cheng, Jiang,Bao, Xiaoguang,Wan, Xiaobing. "Cu-based carbene involved in a radical process: A new crossover reaction to construct γ-peroxy esters and 1,4-dicarbonyl compounds". supporting information. p. 14728 - 14731. Retrieved 2015/10/05.
• 2、 -. "8-AZAPROSTAGLANDIN DERIVATIVE COMPOUNDS AND DRUGS CONTAINING THE COMPOUNDS AS THE ACTIVE INGREDIENT". Page 123. . Retrieved 2008/06/13.