Butyric acid, 4-ethylthio-

Base Information

• Chemical Name: Butyric acid, 4-ethylthio-
• CAS No.: 71057-15-3
• Molecular Formula: C6H12 O2 S
• Molecular Weight: 148.22
• Hs Code.: 2930909090
• NSC Number: 84216
• DSSTox Substance ID: DTXSID60221274
• Wikidata: Q83098983
• ChEMBL ID: CHEMBL1414037
• Mol file: 71057-15-3.mol

Synonyms:71057-15-3;Butyric acid, 4-ethylthio-;NSC84216;4-(ethylsulfanyl)butanoic acid;NSC-84216;4-(ethylthio)butanoic acid;4-(Ethylthio)butric acid;Butyric acid,4-ethylthio-;NCIStruc1_001872;NCIStruc2_000219;SCHEMBL6243134;CHEMBL1414037;DTXSID60221274;NCI84216;CCG-37669;NCGC00013880;NSC 84216;AKOS000220303;NCGC00013880-02;NCGC00096990-01;NCI60_041852;EN300-1827075

Chemical Property of Butyric acid, 4-ethylthio-

Chemical Property:

• Vapor Pressure: 0.00128mmHg at 25°C
• Boiling Point: 276.7°C at 760 mmHg
• PKA: 4.66±0.10(Predicted)
• Flash Point: 121.2°C
• PSA: 52.32000
• Density: 1.088g/cm³
• LogP: 2.45210
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 148.05580079
• Heavy Atom Count: 9
• Complexity: 83.1

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCSCCCC(=O)O

Technology Process of Butyric acid, 4-ethylthio-

There total 6 articles about Butyric acid, 4-ethylthio- 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: 99.0%

but-3-enoic acid (625-38-7) + ethanethiol (75-08-1) → 4-(ethylthio)butanoic acid (71057-15-3)

Guidance literature:

With triethyl borane; at 20 ℃;

Reference yield: 94.5%

4-butanolide (96-48-0) + ethanethiol (75-08-1) → 4-(ethylthio)butanoic acid (71057-15-3)

Guidance literature:

With aluminum tri-bromide; for 1.3h; Ambient temperature; other substitut. lactones; or reaction with other alkyl- or arylthiols: ring opening reaction;

DOI:10.1021/jo00338a020

Reference yield: 90.0%

4-ethylthiobutyric acid ethyl ester (208593-59-3) → 4-(ethylthio)butanoic acid (71057-15-3)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 20 ℃; for 0.5h;

upstream raw materials:

4-butanolide

sodium thioethylate

3-(ethylthio)propyl chloride

sodium cyanide

Refernces

• 1、 -. "Process for the production of a sulphur-containing organic compound". Example 2. . Retrieved 2008/06/13.