Propanoic acid, 3-(butylthio)-, ethyl ester

Base Information

• Chemical Name: Propanoic acid, 3-(butylthio)-, ethyl ester
• CAS No.: 68298-26-0
• Molecular Formula: C9H18O2S
• Molecular Weight: 190.303
• DSSTox Substance ID: DTXSID5071381
• Nikkaji Number: J429.793H
• Wikidata: Q72514626
• Mol file: 68298-26-0.mol

Synonyms:68298-26-0;Propanoic acid, 3-(butylthio)-, ethyl ester;ethyl 3-butylsulfanylpropanoate;ethyl 3-(butylsulfanyl)propanoate;Ethyl 3-(butylthio)propanoate;3-(Butylthio)propionic acid ethyl ester;DTXSID5071381;SCHEMBL11661646;MFCD01571818;STK675271;AKOS005593645;CS-0326653;EU-0052101;SR-01000523974;SR-01000523974-1

Chemical Property of Propanoic acid, 3-(butylthio)-, ethyl ester

Chemical Property:

• Vapor Pressure: 0.0136mmHg at 25°C
• Boiling Point: 258.6°Cat760mmHg
• Flash Point: 107.9°C
• PSA: 51.60000
• Density: 0.978g/cm³
• LogP: 2.47290
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 190.10275099
• Heavy Atom Count: 12
• Complexity: 115

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCSCCC(=O)OCC

Technology Process of Propanoic acid, 3-(butylthio)-, ethyl ester

There total 4 articles about Propanoic acid, 3-(butylthio)-, ethyl ester 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: 93.0%

n-butanethiol (109-79-5) + ethyl acrylate (140-88-5,9003-32-1) → 3-(n-butylsulfanyl)propionic acid ethyl ester (68298-26-0)

Guidance literature:

With potassium carbonate; In dichloromethane; at 20 ℃; for 18h;

DOI:10.1021/jo0478003

Reference yield: 78.0%

n-butyllithium (109-72-8,29786-93-4) + ethyl acrylate (140-88-5,9003-32-1) → 3-(n-butylsulfanyl)propionic acid ethyl ester (68298-26-0)

Guidance literature:

n-butyllithium; With sulfur; In tetrahydrofuran; hexane; at 0 ℃;

With water; In tetrahydrofuran; hexane; for 0.166667h;

ethyl acrylate; In tetrahydrofuran; hexane; for 0.5h; Further stages.;

DOI:10.1016/j.jorganchem.2008.06.014

Reference yield:

ethanol (64-17-5) + 3-(butylthio)propionic acid (22002-73-9) → 3-(n-butylsulfanyl)propionic acid ethyl ester (68298-26-0)

Guidance literature:

With sulfuric acid;

DOI:10.1007/BF00929230

upstream raw materials:

ethanol

3-(butylthio)propionic acid

n-butanethiol

ethyl acrylate