3-Oxobutyric acid 2-chloroethyl ester

Base Information

• Chemical Name: 3-Oxobutyric acid 2-chloroethyl ester
• CAS No.: 54527-68-3
• Molecular Formula: C6H9ClO3
• Molecular Weight: 164.589
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID3068962
• Nikkaji Number: J429.258H
• Wikidata: Q81995738
• Mol file: 54527-68-3.mol

Synonyms:Acetessigsaeure-(2-chlor-aethylester);2-chloroethyl-3-oxo butanoate;acetoacetic acid-(2-chloro-ethyl ester);2-Chloroethyl acetoacetate;Butanoic acid,3-oxo-,2-chloroethyl ester;3-oxo-butanoic acid,2-chloroethyl ester;Butanoic acid, 3-oxo-, 2-chloroethyl ester;

Chemical Property of 3-Oxobutyric acid 2-chloroethyl ester

Chemical Property:

• Vapor Pressure: 0.0432mmHg at 25°C
• Refractive Index: 1.4430 (estimate)
• Boiling Point: 238.1°Cat760mmHg
• PKA: 10.23±0.46(Predicted)
• Flash Point: 103.4°C
• PSA: 43.37000
• Density: 1.179g/cm³
• LogP: 0.74750
• Storage Temp.: 2-8°C
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 164.0240218
• Heavy Atom Count: 10
• Complexity: 133

Purity/Quality:

99% ^*data from raw suppliers

2-CHLOROETHYL-3-OXOBUTANOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CC(=O)OCCCl

Technology Process of 3-Oxobutyric acid 2-chloroethyl ester

There total 8 articles about 3-Oxobutyric acid 2-chloroethyl ester 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: 92.0%

acetoacetic acid methyl ester (105-45-3) + 3-monochloro-1,2-propanediol (96-24-2) → 2-chloroethyl acetoacetate (54527-68-3)

Guidance literature:

sulfated tin oxide; In ethyl acetate; toluene; Petroleum ether;

Reference yield: 92.0%

acetoacetic acid methyl ester (105-45-3) + 2-chloro-ethanol (107-07-3) → 2-chloroethyl acetoacetate (54527-68-3)

Guidance literature:

With sulphated SnO₂; In toluene; at 110 ℃; for 6h; abdistillation of MeOH;

DOI:10.1016/0040-4039(95)02136-1

Reference yield: 89.0%

4-methyleneoxetan-2-one (674-82-8,2130-41-8) + 2-chloro-ethanol (107-07-3) → 2-chloroethyl acetoacetate (54527-68-3)

Guidance literature:

Heating;

DOI:10.1016/S0223-5234(98)80015-9

upstream raw materials:

4-methyleneoxetan-2-one

2-chloro-ethanol

ethyl acetoacetate

acetylketene

Downstream raw materials:

3, 5-dichloro-2-pentanone

2-cyclohexyl-4-ethoxycarbonyl-4-methyl-1,3-oxazole

ethyl 2-isopropyl-4-methyloxazole-5-carboxylate

2-chloroethyl 2-methyl-4-(2-nitrophenyl)-5-ethoxycarbonyl-6-diethoxymethyl-1,4-dihydropyridine-3-carboxylate

Refernces

• 1、 -. "Synthesis method for preparing 3,5-dichloro-2-pentanone from methyl acetoacetate". Paragraph 0023-0024; 0028; 0031-0032; 0036; 0039-0040; 0044. . Retrieved 2020/10/30.
• 2、 Chavan,Tripura Subbarao,Dantale,Sivappa. "Transesterification of ketoesters using Amberlyst-15". . p. 289 - 294. Retrieved 2007/10/03.