Butanethioic acid, S-[2-(dimethylamino)ethyl] ester

Base Information

• Chemical Name: Butanethioic acid, S-[2-(dimethylamino)ethyl] ester
• CAS No.: 63512-62-9
• Molecular Formula: C8H17NOS
• Molecular Weight: 175.295
• European Community (EC) Number: 264-289-7
• DSSTox Substance ID: DTXSID9069922
• Nikkaji Number: J349.249D
• Wikidata: Q81997035
• Mol file: 63512-62-9.mol

Synonyms:63512-62-9;S-[2-(dimethylamino)ethyl] butanethioate;Butanethioic acid, S-[2-(dimethylamino)ethyl] ester;S-(2-(Dimethylamino)ethyl) butanethioate;EINECS 264-289-7;Butanethioic acid, S-(2-(dimethylamino)ethyl) ester;DTXSID9069922;Thiobutyric acid S-[2-(dimethylamino)ethyl] ester

Chemical Property of Butanethioic acid, S-[2-(dimethylamino)ethyl] ester

Chemical Property:

• Vapor Pressure: 0.108mmHg at 25°C
• Boiling Point: 221.3°Cat760mmHg
• Flash Point: 87.6°C
• PSA: 45.61000
• Density: 0.979g/cm³
• LogP: 1.60790
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 175.10308534
• Heavy Atom Count: 11
• Complexity: 115

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)SCCN(C)C

Technology Process of Butanethioic acid, S-[2-(dimethylamino)ethyl] ester

There total 3 articles about Butanethioic acid, S-[2-(dimethylamino)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: 76.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + S-2-(amino)ethylbutanoylsulfane hydrochloride (91725-14-3) → S-2-(dimethylamino)ethylbutanoylsulfane (63512-62-9)

Guidance literature:

With sodium tris(acetoxy)borohydride; sodium carbonate; In tetrahydrofuran; water; at 0 - 20 ℃;

Reference yield:

potassium thiobutyrate (1232493-88-7) + (2-chloroethyl)dimethylamine hydrochloride (4584-46-7) → S-2-(dimethylamino)ethylbutanoylsulfane (63512-62-9)

Guidance literature:

(2-chloroethyl)dimethylamine hydrochloride; With sodium hydrogencarbonate; In ethanol; at 20 ℃; for 0.833333h;

potassium thiobutyrate; In ethanol; at 20 - 40 ℃; for 11h; Cooling with ice;

Reference yield:

captamine (108-02-1) + butanoic acid anhydride (106-31-0) → S-2-(dimethylamino)ethylbutanoylsulfane (63512-62-9)

Guidance literature:

upstream raw materials:

captamine

butanoic acid anhydride

formaldehyd

S-2-(amino)ethylbutanoylsulfane hydrochloride

Downstream raw materials:

Butyrylthiocholine iodide

S-butyrylthiocholine bromide