Ethyl 2-(4-ethylphenyl)-2-oxoacetate

Base Information

• Chemical Name: Ethyl 2-(4-ethylphenyl)-2-oxoacetate
• CAS No.: 62936-36-1
• Molecular Formula: C12H14O3
• Molecular Weight: 206.241
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID00374516
• Nikkaji Number: J1.930.131A
• Wikidata: Q82163136
• Mol file: 62936-36-1.mol

Synonyms:ethyl 2-(4-ethylphenyl)-2-oxoacetate;62936-36-1;Ethyl 4-ethylbenzoylformate;SCHEMBL11747306;DTXSID00374516;MFCD06201713;ethyl2-(4-ethylphenyl)-2-oxoacetate;AKOS010879673;ethyl 4-ethylbenzoylformate, AldrichCPR;(4-Ethylphenyl)oxoacetic acid ethyl ester;CS-0361409

Chemical Property of Ethyl 2-(4-ethylphenyl)-2-oxoacetate

Chemical Property:

• Vapor Pressure: 0.000851mmHg at 25°C
• Boiling Point: 304.9°C at 760 mmHg
• Flash Point: 133.9°C
• PSA: 43.37000
• Density: 1.083g/cm³
• LogP: 1.99480
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 206.094294304
• Heavy Atom Count: 15
• Complexity: 227

Purity/Quality:

97% ^*data from raw suppliers

(4-Ethylphenyl)oxoaceticacidethylester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 2-(4-ethylphenyl)-2-oxoacetate

There total 4 articles about Ethyl 2-(4-ethylphenyl)-2-oxoacetate 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: 70.0%

ethanol (64-17-5) + 1-bromo-2-(4-ethylphenyl)acetylene (1345683-42-2) → ethyl 2-(4-ethylphenyl)-2-oxoacetate (62936-36-1)

Guidance literature:

With oxygen; for 12h; chemoselective reaction; Irradiation;

DOI:10.1039/c9cc04090k

Reference yield: 38.0%

ethylbenzene (100-41-4,27536-89-6) + Ethyl oxalyl chloride (4755-77-5) → ethyl 2-(4-ethylphenyl)-2-oxoacetate (62936-36-1)

Guidance literature:

With aluminium trichloride; In nitrobenzene;

DOI:10.1021/jm00137a002

Reference yield: 20.0%

Ethyl dichloro-(ethoxy)-acetate (6957-89-7) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → phenylglyoxylic acid ethyl ester (1603-79-8) + ethyl 2-(4-ethylphenyl)-2-oxoacetate (62936-36-1)

Guidance literature:

With aluminium trichloride; In chloroform; Product distribution; Heating;

DOI:10.1246/bcsj.57.810

upstream raw materials:

ethylbenzene

Ethyl oxalyl chloride

Ethyl dichloro-(ethoxy)-acetate

benzene

Downstream raw materials:

C₂₈H₃₁N₃O₃

(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl (4-ethylphenyl)(oxo)acetate

Cyclohexyl-(4-aethyl-phenyl)-glykolsaeure-(2-diaethylamino-aethylester)-methobromid

4-ethylbenzylaldehyde

Refernces

• 1、 Itoh, Osamu,Nagata, Takayoshi,Nomura, Isamu,Takanaga, Tetsuya,Sugita, Toshio,Ichikawa, Katsuhiko. "Syntheses of Aryl Glyoxylate. I. The Reaction of Alkyl Dichloro(alkoxy)acetates with Aromatics in the Presence of Lewis Acid". . p. 810 - 814. Retrieved 2007/10/02.