4-(Benzylsulfanyl)butan-2-one

Base Information

• Chemical Name: 4-(Benzylsulfanyl)butan-2-one
• CAS No.: 19360-96-4
• Molecular Formula: C11H14OS
• Molecular Weight: 194.298
• NSC Number: 121886
• DSSTox Substance ID: DTXSID10298239
• Nikkaji Number: J1.462.727H
• Wikidata: Q82039922
• Mol file: 19360-96-4.mol

Synonyms:4-(benzylsulfanyl)butan-2-one;19360-96-4;NSC121886;4-(benzylsulfanyl)-2-butanone;SCHEMBL5935700;DTXSID10298239;AKOS009029853;NSC-121886;EN300-394640

Chemical Property of 4-(Benzylsulfanyl)butan-2-one

Chemical Property:

• Vapor Pressure: 0.00081mmHg at 25°C
• Boiling Point: 305.7°C at 760 mmHg
• Flash Point: 149.5°C
• Density: 1.062g/cm³
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 194.07653624
• Heavy Atom Count: 13
• Complexity: 150

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CCSCC1=CC=CC=C1

Technology Process of 4-(Benzylsulfanyl)butan-2-one

There total 8 articles about 4-(Benzylsulfanyl)butan-2-one 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: 100.0%

3-(benzylthio)-1,2-benzisothiazole 1,1-dioxide (75908-55-3) + methyl vinyl ketone (78-94-4,25038-87-3) → 4-benzylsulfanyl-butan-2-one (19360-96-4)

Guidance literature:

With piperidine; triethylamine; In acetonitrile; for 4.5h; Ambient temperature;

DOI:10.1246/bcsj.56.949

Reference yield: 98.0%

methyl vinyl ketone (78-94-4,25038-87-3) + phenylmethanethiol (100-53-8) → 4-benzylsulfanyl-butan-2-one (19360-96-4)

Guidance literature:

phenylmethanethiol; With aluminum oxide; potassium fluoride; In acetonitrile; at 20 ℃; for 0.0833333h;

methyl vinyl ketone; In acetonitrile; at 45 - 55 ℃; for 0.166667h;

DOI:10.1080/00397910500189783

Reference yield: 88.0%

dibenzyl disulphide (150-60-7) + methyl vinyl ketone (78-94-4,25038-87-3) → 4-benzylsulfanyl-butan-2-one (19360-96-4)

Guidance literature:

With benzyltriethylammonium tetrathiomolybdate; In acetonitrile; at 25 ℃; for 6h;

DOI:10.1002/1521-3773(20001201)39:23<4316::AID-ANIE4316>3.0.CO;2-E

upstream raw materials:

methyl vinyl ketone

phenylmethanethiol

3-(benzylthio)-1,2-benzisothiazole 1,1-dioxide

dibenzyl disulphide

Downstream raw materials:

β-Hydroxy-β-methyl-δ-benzylmercapto-valeriansaeure-ethylester

N₂-acetyl-N₁,N₂-dibenzyl-4-(benzylthio)isovalinamide

ethyl N-{(4S)-4-(benzyloxycarbonyl)-4-[(tert-butoxycarbonyl)amino]butanoyl}-N-benzyl-4-(benzylthio)isovalyl-β-alaninate

ethyl 1-benzyl-5-[2-(benzylthio)ethyl]-5-methyl-4,5-dihydro-1H-imidazole-4-carboxylate