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

Base Information

• Chemical Name: Ethyl 3-(4-(tert-butyl)phenyl)propanoate
• CAS No.: 130872-28-5
• Molecular Formula: C15H22O2
• Molecular Weight: 234.338
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID40444065
• Nikkaji Number: J698.948I
• Wikidata: Q82262072
• Mol file: 130872-28-5.mol

Synonyms:130872-28-5;Ethyl 3-(4-(tert-butyl)phenyl)propanoate;Ethyl 3-(4-tert-butylphenyl)propanoate;3-(4-TERT-BUTYL-PHENYL)-PROPIONIC ACID ETHYL ESTER;SCHEMBL4888029;DTXSID40444065;FIVJKWSXOPITKW-UHFFFAOYSA-N;ethyl 3-(4-t-butylphenyl)propionate;AKOS009166839;Ethyl3-(4-(tert-butyl)phenyl)propanoate;4-tert-Butylbenzenepropanoic acid ethyl ester

Chemical Property of Ethyl 3-(4-(tert-butyl)phenyl)propanoate

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Refractive Index: 1.489
• Boiling Point: 305.041°C at 760 mmHg
• Flash Point: 103.559°C
• PSA: 26.30000
• Density: 0.969g/cm³
• LogP: 3.47980
• Storage Temp.: 2-8°C
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 234.161979940
• Heavy Atom Count: 17
• Complexity: 232

Purity/Quality:

97% ^*data from raw suppliers

Ethyl3-(4-(tert-butyl)phenyl)propanoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCC1=CC=C(C=C1)C(C)(C)C

Technology Process of Ethyl 3-(4-(tert-butyl)phenyl)propanoate

There total 9 articles about Ethyl 3-(4-(tert-butyl)phenyl)propanoate 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: 93.0%

ethyl (E)-3-[4-(tert-butylphenyl)]-2-propenoate (158010-17-4) → ethyl 3-(4-(tert-butyl)phenyl)propanoate (130872-28-5)

Guidance literature:

carbon palladium; In methanol;

Reference yield: 47.0%

1-bromo-4-tert-butylbenzene (3972-65-4) + ethyl acrylate (140-88-5,9003-32-1) → ethyl 3-(4-(tert-butyl)phenyl)propanoate (130872-28-5)

Guidance literature:

With pyridine; tetrabutylammomium bromide; tetra-(n-butyl)ammonium iodide; nickel dibromide; In N,N-dimethyl-formamide; at 60 - 80 ℃; electrolyse: nickel grid cathode, iron rod anode, constant current density 0.3 A/dm²;

DOI:10.1021/jo00128a049

Reference yield:

4-tert-Butylbenzaldehyde (939-97-9) → ethyl 3-(4-(tert-butyl)phenyl)propanoate (130872-28-5)

Guidance literature:

Multi-step reaction with 2 steps

1: toluene / 6 h / Ambient temperature

2: H₂ / 10percent Pd/C / 16 h / 760 Torr / Ambient temperature

With hydrogen; palladium on activated charcoal; In toluene;

DOI:10.1006/bioo.1996.1054

upstream raw materials:

1-bromo-4-tert-butylbenzene

ethyl acrylate

ethyl (E)-3-[4-(tert-butylphenyl)]-2-propenoate

4-tert-Butylbenzaldehyde

Downstream raw materials:

3-(4-tert-butylphenyl)propionic acid

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

4-(3-bromopropyl)-1-(1,1-dimethylethyl)benzene

3-(4-tert-butylphenyl)propan-1-ol

Refernces

• 1、 Murai, Masahito,Nishimura, Kengo,Takai, Kazuhiko. "Palladium-catalyzed double-bond migration of unsaturated hydrocarbons accelerated by tantalum chloride". supporting information. p. 2769 - 2772. Retrieved 2019/03/23.
• 2、 Herold, Sebastian,Bafaluy, Daniel,Mu?iz, Kilian. "Anodic benzylic C(sp3)-H amination: Unified access to pyrrolidines and piperidines". supporting information. p. 3191 - 3196. Retrieved 2018/07/29.