Ethyl 4-[(2-ethoxy-2-oxoethyl)thio]butanoate

Base Information

• Chemical Name: Ethyl 4-[(2-ethoxy-2-oxoethyl)thio]butanoate
• CAS No.: 63449-37-6
• Molecular Formula: C₁₀H₁₈O₄S
• Molecular Weight: 234.317
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID90381158
• Wikidata: Q82171816
• Mol file: 63449-37-6.mol

Synonyms:63449-37-6;Ethyl 4-[(2-ethoxy-2-oxoethyl)thio]butanoate;Ethyl 4-((2-ethoxy-2-oxoethyl)thio)butanoate;ethyl 4-(2-ethoxy-2-oxoethyl)sulfanylbutanoate;MFCD00085074;starbld0016607;ethyl 4-[(2-ethoxy-2-oxoethyl)sulfanyl]butanoate;SCHEMBL14643394;DTXSID90381158;QAUACNHILIEKFW-UHFFFAOYSA-N;Butanoic acid, 4-[(2-ethoxy-2-oxoethyl)thio]-, ethyl ester;AKOS017187895;SY272096;ethyl 4-(2-ethoxy-2-oxoethylthio)butanoate;CS-0361527;FT-0626060;ethyl 4-((ethoxycarbonyl)methylthio)butanoate;J-520956;ETHYL4-[(2-ETHOXY-2-OXOETHYL)THIO]BUTANOATE;Butanoic acid,4-[(2-ethoxy-2-oxoethyl)thio]-,ethyl ester

Chemical Property of Ethyl 4-[(2-ethoxy-2-oxoethyl)thio]butanoate

Chemical Property:

• Vapor Pressure: 0.000567mmHg at 25°C
• Boiling Point: 311.3oC at 760 mmHg
• Flash Point: 138.1oC
• PSA: 77.90000
• Density: 1.092g/cm3
• LogP: 1.62600
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 234.09258022
• Heavy Atom Count: 15
• Complexity: 194

Purity/Quality:

98%min ^*data from raw suppliers

ETHYL 4-[(2-ETHOXY-2-OXOETHYL)THIO]BUTANOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Safety Statements: S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCCSCC(=O)OCC

Technology Process of Ethyl 4-[(2-ethoxy-2-oxoethyl)thio]butanoate

There total 3 articles about Ethyl 4-[(2-ethoxy-2-oxoethyl)thio]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: 88.0%

Ethyl 4-bromobutyrate (2969-81-5) + ethyl 2-sulfanylacetate (623-51-8) → ethyl 4-<(2-ethoxy-2-oxoethyl)sulfanyl>butanoate (63449-37-6)

Guidance literature:

With sodium ethanolate; In ethanol; at 0 - 20 ℃;

Reference yield: 76.0%

4-chloro-butyric acid ethyl ester (3153-36-4) + ethyl 2-sulfanylacetate (623-51-8) → ethyl 4-<(2-ethoxy-2-oxoethyl)sulfanyl>butanoate (63449-37-6)

Guidance literature:

With sodium ethanolate; In ethanol; for 20h; Ambient temperature;

DOI:10.1016/S0223-5234(99)80046-4

Reference yield:

4-chloro-butyric acid ethyl ester (3153-36-4) + sodium ethanolate (141-52-6) + ethyl 2-sulfanylacetate (623-51-8) → ethyl 4-<(2-ethoxy-2-oxoethyl)sulfanyl>butanoate (63449-37-6)

Guidance literature:

With ethanol;

DOI:10.1021/ja01126a068 DOI:10.1021/ja01124a016

upstream raw materials:

4-chloro-butyric acid ethyl ester

sodium ethanolate

ethyl 2-sulfanylacetate

Ethyl 4-bromobutyrate

Downstream raw materials:

1-Ethoxycarbonyl-1-<4-nitro-phenylhydrazono>-2-thia-n-pentan-carbonsaeure-(5)-ethylester-dioxid-(2.2)

ethyl 3-oxothiane-2-carboxylate

ethyl 3-oxotetrahydro-2H-thiopyran-4-carboxylate

dihydro-2H-thiopyran-3(4H)-one

Refernces

• 1、 -. "MORPHOLINO SUBSTITUTED BICYCLIC PYRIMIDINE UREA OR CARBAMATE DERIVATIVES AS MTOR INHIBITORS". Page/Page column 45; 46; 73; 74. . Retrieved 2013/04/24.
• 2、 Hamon, Jacques,Espaze, Florence,Vignon, Jacques,Kamenka, Jean-Marc. "The search for TCP analogues binding to the low affinity PCP receptor sites in the rat cerebellum". . p. 125 - 135. Retrieved 2007/10/03.