Benzeneethanethioic acid, S-butyl ester

Base Information

Chemical Name:Benzeneethanethioic acid, S-butyl ester
CAS No.:54829-39-9
Molecular Formula:C12H16OS
Molecular Weight:208.324
Hs Code.:
DSSTox Substance ID:DTXSID50484154
Nikkaji Number:J271.312H
Wikidata:Q82322255

Synonyms:54829-39-9;Benzeneethanethioic acid, S-butyl ester;DTXSID50484154

Suppliers and Price of Benzeneethanethioic acid, S-butyl ester

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of Benzeneethanethioic acid, S-butyl ester

Chemical Property:

XLogP3:3.5
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:6
Exact Mass:208.09218630
Heavy Atom Count:14
Complexity:162

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCCCSC(=O)CC1=CC=CC=C1

Technology Process of Benzeneethanethioic acid, S-butyl ester

There total 4 articles about Benzeneethanethioic acid, S-butyl 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: 90.0%

: 103-82-2
phenylacetic acid

: 109-79-5
n-butanethiol

: 142-08-5
2-hydroxypyridin

: 54829-39-9
S-butyl 2-phenylethanethioate

Guidance literature:: With 2,2'-dipyridyl carbonate; dmap; In dichloromethane; for 1h; Ambient temperature;
DOI:10.1016/S0040-4039(01)91265-1

Reference yield:

: 536-74-3
phenylacetylene

: 54829-39-9
S-butyl 2-phenylethanethioate

Guidance literature:: Multi-step reaction with 2 steps

1: 1) butyllithium / 1) THF, hexane, -70 deg C, 0.5 h, 2) -70 deg C, 0.5 h, 3) room temp.

2: 1) dicyclohexylborane, 2) 30percent H₂O₂, N,N,N',N'-tetramethylethylenediamine, 3 M aq. NaOH

With sodium hydroxide; n-butyllithium; N,N,N,N,-tetramethylethylenediamine; bis(cyclohexanyl)borane; dihydrogen peroxide;
DOI:10.1246/bcsj.63.447

Reference yield:

: 127060-60-0
1-phenylethynyl n-butyl sulfide

: 6306-17-8
butyl phenacyl sulfide

: 54829-39-9
S-butyl 2-phenylethanethioate

Guidance literature:: With sodium hydroxide; N,N,N,N,-tetramethylethylenediamine; bis(cyclohexanyl)borane; dihydrogen peroxide; Yield given. Multistep reaction. Yields of byproduct given;
DOI:10.1246/bcsj.63.447