3,3-Dimethyl-1-(methylsulfanyl)butan-2-one

Base Information

• Chemical Name: 3,3-Dimethyl-1-(methylsulfanyl)butan-2-one
• CAS No.: 39199-12-7
• Molecular Formula: C7H14OS
• Molecular Weight: 146.254
• Hs Code.: 2930909090
• European Community (EC) Number: 254-348-5
• DSSTox Substance ID: DTXSID9068164
• Nikkaji Number: J261.334D
• Wikidata: Q27117900
• Metabolomics Workbench ID: 55907
• Mol file: 39199-12-7.mol

Synonyms:3,3-dimethyl-1-(methylsulfanyl)butan-2-one;39199-12-7;3,3-Dimethyl-1-methylthio-2-butanone;3,3-Dimethyl-1-(methylthio)butan-2-one;2-Butanone, 3,3-dimethyl-1-(methylthio)-;3,3-dimethyl-1-methylsulfanylbutan-2-one;EINECS 254-348-5;3,3-dimethyl-1-methylmercapto-2-butanone;SCHEMBL2180107;DTXSID9068164;CHEBI:38563;AKOS010085091;EN300-99368;Q27117900

Chemical Property of 3,3-Dimethyl-1-(methylsulfanyl)butan-2-one

Chemical Property:

• Vapor Pressure: 0.802mmHg at 25°C
• Boiling Point: 182.7°Cat760mmHg
• Flash Point: 56.5°C
• PSA: 42.37000
• Density: 0.942g/cm³
• LogP: 1.96460
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 146.07653624
• Heavy Atom Count: 9
• Complexity: 102

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(=O)CSC

Technology Process of 3,3-Dimethyl-1-(methylsulfanyl)butan-2-one

There total 5 articles about 3,3-Dimethyl-1-(methylsulfanyl)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: 78.0%

1-Bromopinacolon (5469-26-1) + sodium thiomethoxide (5188-07-8) → 3,3-dimethyl-1-methylthio-2-butanone (39199-12-7)

Guidance literature:

In ethanol; Ambient temperature;

DOI:10.1016/S0040-4020(01)98819-2

Reference yield: 54.0%

→ 3,3-dimethyl-1-methylthio-2-butanone (39199-12-7)

Guidance literature:

Reference yield:

3,3-dimethyl-butan-2-one (75-97-8) → 3,3-dimethyl-1-methylthio-2-butanone (39199-12-7)

Guidance literature:

Multi-step reaction with 2 steps

1: copper(ll) bromide / ethanol / 60 °C

2: methanol / 20 °C

With copper(ll) bromide; In methanol; ethanol;

DOI:10.1021/acs.orglett.7b01115

upstream raw materials:

1-mercapto-3,3-dimethyl-butan-2-one

dimethyl sulfate

1-Bromopinacolon

sodium thiomethoxide

Downstream raw materials:

3,3-dimethyl-butan-2-one

1,2,3,4-tetraphenyl-1,4-butane dione

1,2,3,4-tetraphenyl-1,4-butanedione

3,3-dimethyl-1-methylsulfanyl-butan-2-one oxime