Ethyl 4-iodo-3-oxobutanoate

Base Information

• Chemical Name: Ethyl 4-iodo-3-oxobutanoate
• CAS No.: 81302-78-5
• Molecular Formula: C6H9IO3
• Molecular Weight: 256.04
• DSSTox Substance ID: DTXSID40509663
• Nikkaji Number: J1.624.489I
• Wikidata: Q82367412
• Mol file: 81302-78-5.mol

Synonyms:ethyl 4-iodo-3-oxobutanoate;81302-78-5;Ethyl 4-iodoacetoacetate;Butanoic acid, 4-iodo-3-oxo-, ethyl ester;SCHEMBL3827474;DTXSID40509663;AQMRHANBRLVSLM-UHFFFAOYSA-N;4-Iodo-3-oxobutanoic acid, ethyl ester

Chemical Property of Ethyl 4-iodo-3-oxobutanoate

Chemical Property:

• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 255.95964
• Heavy Atom Count: 10
• Complexity: 133

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(=O)CI

Technology Process of Ethyl 4-iodo-3-oxobutanoate

There total 1 articles about Ethyl 4-iodo-3-oxobutanoate 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: 80.0%

ethyl (2-chloroaceto)acetate (638-07-3) → diethyl 2,5-dihydroxy-1,4-cyclohexadiene-1,4-dicarboxylate (16877-79-5) + ethyl 4-iodo-3-oxobutanoate (81302-78-5)

Guidance literature:

With sodium iodide; In acetone; at 65 ℃; for 0.5h; Microwave irradiation;

DOI:10.1039/c6nj02048h

Reference yield: 15.0%

lead acetate (301-04-2) + ethyl 4-iodo-3-oxobutanoate (81302-78-5) → ethyl 4-acetoxyacetoacetate (35594-15-1)

Guidance literature:

In N,N-dimethyl-formamide; for 96h;

Reference yield: 10.0%

ethyl 4-iodo-3-oxobutanoate (81302-78-5) → (S)-4-iodo-3-hydroxy-butyric acid ethyl ester (112100-39-7,159614-88-7)

Guidance literature:

With D-glucose; broth E_. coli HB₁₀₁; pNTS₁G; NADP; In various solvent(s); at 30 ℃; for 20h; pH=6.5; Enzymatic reaction;

DOI:10.1016/S0957-4166(01)00279-8

upstream raw materials:

ethyl (2-chloroaceto)acetate

Downstream raw materials:

ethyl 4-acetoxyacetoacetate

(S)-4-iodo-3-hydroxy-butyric acid ethyl ester