3,3-Dimethyl-1-(methylthio)butan-2-one oxime

Base Information

• Chemical Name: 3,3-Dimethyl-1-(methylthio)butan-2-one oxime
• CAS No.: 39195-82-9
• Molecular Formula: C7H15 N O S
• Molecular Weight: 161.268
• European Community (EC) Number: 254-344-3
• UNII: J961GTK34Z
• Nikkaji Number: J261.332H
• Wikidata: Q27117902
• Mol file: 39195-82-9.mol

Synonyms:BRN 2039406;EINECS 254-344-3;2-BUTANONE, 3,3-DIMETHYL-1-(METHYLTHIO)-, OXIME;J961GTK34Z;3,3-Dimethyl-1-methylthio-2-butanone oxime;3,3-Dimethyl-1-(methylthio)butan-2-one oxime;39195-82-9;UNII-J961GTK34Z;LS-46727;Q27117902

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

Chemical Property:

• Vapor Pressure: 0.0107mmHg at 25°C
• Refractive Index: 1.6370 (estimate)
• Boiling Point: 243.2°C at 760 mmHg
• Flash Point: 100.9°C
• PSA: 57.89000
• Density: 0.98g/cm³
• LogP: 2.22570
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 161.08743528
• Heavy Atom Count: 10
• Complexity: 126

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(=NO)CSC
• Isomeric SMILES: CC(C)(C)/C(=N\O)/CSC

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

There total 4 articles about 3,3-Dimethyl-1-(methylthio)butan-2-one oxime 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:

3,3-dimethyl-1-methylthio-2-butanone (39199-12-7) → 3,3-dimethyl-1-methylsulfanyl-butan-2-one oxime (39195-82-9)

Guidance literature:

With hydroxylamine hydrochloride; sodium acetate; In methanol; at 20 ℃;

DOI:10.1021/acs.orglett.7b01115

Reference yield:

1-Bromopinacolon (5469-26-1) → 3,3-dimethyl-1-methylsulfanyl-butan-2-one oxime (39195-82-9)

Guidance literature:

Multi-step reaction with 2 steps

1: methanol / 20 °C

2: hydroxylamine hydrochloride; sodium acetate / methanol / 20 °C

With hydroxylamine hydrochloride; sodium acetate; In methanol;

DOI:10.1021/acs.orglett.7b01115

Reference yield:

3,3-dimethyl-butan-2-one (75-97-8) → 3,3-dimethyl-1-methylsulfanyl-butan-2-one oxime (39195-82-9)

Guidance literature:

Multi-step reaction with 3 steps

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

2: methanol / 20 °C

3: hydroxylamine hydrochloride; sodium acetate / methanol / 20 °C

With hydroxylamine hydrochloride; sodium acetate; copper(ll) bromide; In methanol; ethanol;

DOI:10.1021/acs.orglett.7b01115

upstream raw materials:

3,3-dimethyl-1-methylthio-2-butanone

1-Bromopinacolon

3,3-dimethyl-butan-2-one

Downstream raw materials:

3,3-dimethyl-1-(methylthio)-2-butanone O-<(methylamino)carbonyl>oxime

thiofanox-d3