Ethyl 5-oxo-5-(phenylsulfanyl)pentanoate

Base Information

• Chemical Name: Ethyl 5-oxo-5-(phenylsulfanyl)pentanoate
• CAS No.: 136068-14-9
• Molecular Formula: C13H16O3S
• Molecular Weight: 252.334
• DSSTox Substance ID: DTXSID10567750
• Nikkaji Number: J2.248.190H
• Wikidata: Q82453755
• Mol file: 136068-14-9.mol

Synonyms:136068-14-9;ETHYL 5-OXO-5-(PHENYLSULFANYL)PENTANOATE;DTXSID10567750

Chemical Property of Ethyl 5-oxo-5-(phenylsulfanyl)pentanoate

Chemical Property:

• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 252.08201554
• Heavy Atom Count: 17
• Complexity: 247

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCCC(=O)SC1=CC=CC=C1

Technology Process of Ethyl 5-oxo-5-(phenylsulfanyl)pentanoate

There total 2 articles about Ethyl 5-oxo-5-(phenylsulfanyl)pentanoate 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%

S-Phenyl benzenethiosulfonate (1212-08-4) + carbon monoxide (201230-82-2) + 4-(prop-2-ene-1-sulfonyl)-butyric acid ethyl ester → ethyl 4-<(phenylthio)carbonyl>butyrate (136068-14-9)

Guidance literature:

With 1,1'-azobis(1-cyanocyclohexanenitrile); In n-heptane; at 100 ℃; for 18h; under 72200 Torr;

DOI:10.1002/anie.200501606

Reference yield: 63.0%

1-ethoxy-1-cyclopropanol (13837-45-1) + 1-(tert-Butyldimethylsiloxy)-1-(phenylthio)ethene (136629-03-3) → ethyl 4-<(phenylthio)carbonyl>butyrate (136068-14-9)

Guidance literature:

With tris(pyridine-2-carboxylato)manganese(III); In N,N-dimethyl-formamide; at 0 ℃;

DOI:10.1246/bcsj.66.819

upstream raw materials:

1-ethoxy-1-cyclopropanol

1-(tert-Butyldimethylsiloxy)-1-(phenylthio)ethene

S-Phenyl benzenethiosulfonate

carbon monoxide

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