Methyl 2,4-dioxo-4-(thiophen-2-yl)butanoate

Base Information

• Chemical Name: Methyl 2,4-dioxo-4-(thiophen-2-yl)butanoate
• CAS No.: 57409-51-5
• Molecular Formula: C₉H₈O₄S
• Molecular Weight: 212.226
• Hs Code.: 2934999090
• European Community (EC) Number: 658-325-4
• DSSTox Substance ID: DTXSID60378010
• Nikkaji Number: J2.868.246H
• Wikidata: Q72491304
• Mol file: 57409-51-5.mol

Synonyms:57409-51-5;methyl 2,4-dioxo-4-(thiophen-2-yl)butanoate;2,4-Dioxo-4-thiophen-2-yl-butyric acid methyl ester;methyl 2,4-dioxo-4-(2-thienyl)butanoate;methyl 2,4-dioxo-4-thien-2-ylbutanoate;methyl 2,4-dioxo-4-thiophen-2-ylbutanoate;Methyl 2,4-dioxo-4-(2-thienyl)butyrate;methyl 2-thienoylpyruvate;Methyl2,4-dioxo-4-(thiophen-2-yl)butanoate;SCHEMBL20486436;2,4-DIOXO-4-THIOPHEN-2-YL-BUTYRICACIDMETHYLESTER;DTXSID60378010;AMY39206;BBL008306;MFCD01249731;STK299949;AKOS000267097;CS-W015016;DS-2815;AC-28066;methyl 2,4-dioxo-4-(thien-2-yl)butanoate;BB 0219129;FT-0640456;M2936;EN300-11099;A831434;GALACTOSEBETA1,4-GALACTOSEBETA1,4-GLUCOSE;methyl 2,4-dioxo-4-(thien-2-yl)-4-ylbutanoate;SR-01000058945;2,4-Dioxo-4-(2-thienyl)butyric Acid Methyl Ester;2,4-Dioxo-4-thiophen-2-ylbutyric acid methyl ester;4-(2-Thienyl)-2,4-dioxobutyric acid methyl ester;J-507252;SR-01000058945-1;Z57033938;F1673-1679;Methyl 2,4-dioxo-4-(thiophen-2-yl)butanoate

Chemical Property of Methyl 2,4-dioxo-4-(thiophen-2-yl)butanoate

Chemical Property:

• Vapor Pressure: 1.5E-05mmHg at 25°C
• Melting Point: 87.0 to 91.0 °C
• Boiling Point: 366.1°Cat760mmHg
• PKA: 5.89±0.46(Predicted)
• Flash Point: 175.2°C
• PSA: 88.68000
• Density: 1.321g/cm³
• LogP: 1.06300
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 212.01432991
• Heavy Atom Count: 14
• Complexity: 262

Purity/Quality:

98%,99%, ^*data from raw suppliers

Methyl2,4-Dioxo-4-(thiophen-2-yl)butanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,F
• Hazard Codes: Xi,F
• Statements: 36/37/38-43
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(=O)CC(=O)C1=CC=CS1

Technology Process of Methyl 2,4-dioxo-4-(thiophen-2-yl)butanoate

There total 3 articles about Methyl 2,4-dioxo-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: 77.0%

Dimethyl oxalate (553-90-2) + 2-Acetylthiophene (88-15-3,97511-16-5) → methyl 2,4-dioxo-4-(thiophen-2-yl)butanoate (57409-51-5)

Guidance literature:

2-Acetylthiophene; With lithium hexamethyldisilazane; In tetrahydrofuran; at -78 ℃; for 1h; Inert atmosphere;

Dimethyl oxalate; In tetrahydrofuran; at -78 - 20 ℃; Inert atmosphere;

Reference yield:

2-Acetylthiophene (88-15-3,97511-16-5) + sodium methylate (124-41-4) + oxalic acid diethyl ester (95-92-1) → methyl 2,4-dioxo-4-(thiophen-2-yl)butanoate (57409-51-5)

Guidance literature:

In methanol;

DOI:10.1021/cc100040q

Reference yield:

→ methyl 2,4-dioxo-4-(thiophen-2-yl)butanoate (57409-51-5)

Guidance literature:

With lithium hexamethyldisilazane; In tetrahydrofuran; at -78 ℃; for 1h; Inert atmosphere;

In tetrahydrofuran; at 20 ℃; Inert atmosphere;

upstream raw materials:

2-Acetylthiophene

sodium methylate

oxalic acid diethyl ester

Dimethyl oxalate

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