Ethyl 4-oxo-4-(thiophen-2-yl)butanoate

Base Information

• Chemical Name: Ethyl 4-oxo-4-(thiophen-2-yl)butanoate
• CAS No.: 59086-25-8
• Molecular Formula: C10H12O3S
• Molecular Weight: 212.269
• DSSTox Substance ID: DTXSID90397552
• Nikkaji Number: J1.583.842F
• Wikidata: Q82199001
• Mol file: 59086-25-8.mol

Synonyms:59086-25-8;ethyl 4-oxo-4-(thiophen-2-yl)butanoate;4-Oxo-4-thiophen-2-yl-butyric acid ethyl ester;ethyl 4-oxo-4-thiophen-2-ylbutanoate;Ethyl 3-(2-thenoyl)propionate;SCHEMBL2510976;DTXSID90397552;AKOS008947779;AT12736;ethyl4-oxo-4-(thiophen-2-yl)butanoate;EN300-04852;4-Oxo-4-(2-thienyl)butanoic acid ethyl ester;4-oxo-4-thiophen-2-ylbutyric acid ethyl ester;Z53833603

Chemical Property of Ethyl 4-oxo-4-(thiophen-2-yl)butanoate

Chemical Property:

• Vapor Pressure: 0.000131mmHg at 25°C
• Boiling Point: 334.1°C at 760 mmHg
• Flash Point: 155.8°C
• PSA: 71.61000
• Density: 1.179g/cm³
• LogP: 2.27410
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 212.05071541
• Heavy Atom Count: 14
• Complexity: 215

Purity/Quality:

ethyl4-oxo-4-(thiophen-2-yl)butanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCC(=O)C1=CC=CS1

Technology Process of Ethyl 4-oxo-4-(thiophen-2-yl)butanoate

There total 10 articles about Ethyl 4-oxo-4-(thiophen-2-yl)butanoate 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: 94.0%

C10H10O3S (408524-94-7) → ethyl 4-oxo-4-(thiophen-2-yl)butanoate (59086-25-8)

Guidance literature:

With 5%-palladium/activated carbon; hydrogen; at 55 ℃; for 16h; under 2280.15 Torr;

DOI:10.1038/NCHEM.2903

Reference yield: 93.0%

thiophene (188290-36-0,8014-23-1,25233-34-5) + ethyl 3-(chloroformyl)propionate (14794-31-1,97900-84-0) → ethyl 4-oxo-4-(thiophen-2-yl)butanoate (59086-25-8)

Guidance literature:

With tin(IV) chloride; In dichloromethane; at 20 ℃; for 2h; Cooling;

Reference yield: 35.0%

4-oxo-4-thiophen-2-yl-butyric acid (4653-08-1) + chloroformic acid ethyl ester (541-41-3) + diisopropylamine (108-18-9) → ethyl 4-oxo-4-(thiophen-2-yl)butanoate (59086-25-8) + N,N-diisopropyl-4-(2-thienyl)-4-oxobutanamide (371149-29-0)

Guidance literature:

4-oxo-4-thiophen-2-yl-butyric acid; chloroformic acid ethyl ester; With triethylamine; In N,N-dimethyl-formamide; at -5 ℃; for 0.25h;

diisopropylamine; In N,N-dimethyl-formamide; at 20 ℃;

DOI:10.3987/com-01-9249

upstream raw materials:

4-oxo-4-thiophen-2-yl-butyric acid

ethanol

2-(Thiophene-2-carbonyl)-succinic acid 1-tert-butyl ester 4-ethyl ester

thiophene

Downstream raw materials:

4-oxo-4-thiophen-2-yl-butyric acid

5-ethoxy-2,2'-bithiophene

5-(4''-methoxyanilino)-2,2'-bithiophene

4-methoxyphenyl-4-(2'-thienyl)-4-oxobutanamide