4-(5-Ethylthiophen-2-yl)-4-oxobutanoic acid

Base Information

• Chemical Name: 4-(5-Ethylthiophen-2-yl)-4-oxobutanoic acid
• CAS No.: 91061-68-6
• Molecular Formula: C₁₀H₁₂O₃S
• Molecular Weight: 212.269
• DSSTox Substance ID: DTXSID501282816
• Wikidata: Q27133284
• Metabolomics Workbench ID: 63384
• Mol file: 91061-68-6.mol

Synonyms:4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;4-(5-Ethyl-thiophen-2-yl)-4-oxo-butyric acid;4-(5-ethyl-2-thienyl)-4-oxobutyric acid;91061-68-6;4-(5-ethyl-2-thienyl)-4-oxobutanoic acid;3-(5-ethyl-2-thenoyl)propanoic acid;3-(5-ethyl-2-thenoyl)propionic acid;4-oxo-4-(5-ethylthien-2-yl)butyric acid;4-oxo-4-(5-ethylthien-2-yl)butanoic acid;4-(5-ethylthiophen-2-yl)-4-oxobutyric acid;CHEBI:64441;2-Thiophenebutanoic acid, 5-ethyl-gamma-oxo-;Epitope ID:167703;SCHEMBL4262198;CQZPZVGEZHGESA-UHFFFAOYSA-N;DTXSID501282816;HMS1697K05;AKOS000173907;5-Ethyl-gamma-oxo-2-thiophenebutanoic acid;Q27133284

Chemical Property of 4-(5-Ethylthiophen-2-yl)-4-oxobutanoic acid

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 212.05071541
• Heavy Atom Count: 14
• Complexity: 227

Purity/Quality:

98%min ^*data from raw suppliers

4-(5-Ethyl-thiophen-2-yl)-4-oxo-butyric acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC1=CC=C(S1)C(=O)CCC(=O)O

Technology Process of 4-(5-Ethylthiophen-2-yl)-4-oxobutanoic acid

There total 5 articles about 4-(5-Ethylthiophen-2-yl)-4-oxobutanoic acid 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:

2-ethylthiophene (872-55-9) + succinic acid anhydride (108-30-5) → 4-(5-ethyl-2-thienyl)-4-oxobutanoic acid (91061-68-6)

Guidance literature:

With aluminium trichloride; nitrobenzene; Behandeln des Reaktionsgemisches mit Eis;

DOI:10.1021/jo01151a005

Reference yield:

2-Acetylthiophene (88-15-3,97511-16-5) → 4-(5-ethyl-2-thienyl)-4-oxobutanoic acid (91061-68-6)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrazine hydrate; potassium hydroxide

2: nitrobenzene; aluminium chloride / Behandeln des Reaktionsgemisches mit Eis

With potassium hydroxide; aluminium trichloride; hydrazine hydrate; nitrobenzene;

DOI:10.1021/jo01151a005

Reference yield:

4-(5-ethyl-[2]thienyl)-4-oxo-butyric acid methyl ester (1071631-98-5) → 4-(5-ethyl-2-thienyl)-4-oxobutanoic acid (91061-68-6)

Guidance literature:

With alkaline solution;

upstream raw materials:

2-ethylthiophene

succinic acid anhydride

4-(5-ethyl-[2]thienyl)-4-oxo-butyric acid methyl ester

2-Acetylthiophene

Downstream raw materials:

1-decanoic acid