1-(Methylthio)-2-butanone

Base Information

• Chemical Name: 1-(Methylthio)-2-butanone
• CAS No.: 13678-58-5
• Molecular Formula: C5H10OS
• Molecular Weight: 118.2
• Hs Code.: 2930909090
• European Community (EC) Number: 237-169-7
• UNII: KPY19W300G
• DSSTox Substance ID: DTXSID4065577
• Nikkaji Number: J277.983H
• Wikidata: Q27282375
• Metabolomics Workbench ID: 47682
• Mol file: 13678-58-5.mol

Synonyms:1-(Methylthio)-2-butanone;13678-58-5;1-Methylthio-2-butanone;1-methylsulfanylbutan-2-one;1-(methylsulfanyl)butan-2-one;2-Butanone, 1-(methylthio)-;1-(Methylthio)butan-2-one;FEMA No. 3207;1-(methyl thio)-2-butanone;UNII-KPY19W300G;KPY19W300G;EINECS 237-169-7;Methylthiomethyl ethyl ketone;1-meth-ylthiobutan-2-one;1-methylsulanylbutan-2-one;SCHEMBL811352;1-(methylsulfanyl)-2-butanone;DTXSID4065577;FEMA 3207;CHEBI:173450;AKOS011317221;1-(METHYL THIO)-2-BUTANONE [FHFI];CS-0434652;FT-0605837;EN300-80292;F84059;A807128;Q27282375

Chemical Property of 1-(Methylthio)-2-butanone

Chemical Property:

• Vapor Pressure: 2.32mmHg at 25°C
• Refractive Index: 1.456
• Boiling Point: 161.047 °C at 760 mmHg
• Flash Point: 50.468 °C
• PSA: 42.37000
• Density: 0.968 g/cm³
• LogP: 1.32850
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 118.04523611
• Heavy Atom Count: 7
• Complexity: 61.1

Purity/Quality:

99% ^*data from raw suppliers

1-(METHYLTHIO)-2-BUTANONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)CSC
• Description: 1-(Methylthio)-2-butanone has an odor reminiscent of mushroom, with a characteristic garlic undertone. Can be synthesized from chloro- 1 -butan-2-one.

Technology Process of 1-(Methylthio)-2-butanone

There total 3 articles about 1-(Methylthio)-2-butanone 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: 71.0%

(methylthio)acetyl chloride (35928-65-5) + ethylaluminum dichloride (563-43-9) → 1-methylsulfanyl-butan-2-one (13678-58-5)

Guidance literature:

In hexane; dichloromethane; at -20 ℃; for 2h;

Reference yield:

2-methylsulfanyl-butyraldehyde (132331-36-3) → 1-methylsulfanyl-butan-2-one (13678-58-5)

Guidance literature:

With sulfuric acid;

Reference yield:

→ 1-methylsulfanyl-butan-2-one (13678-58-5)

Guidance literature:

DOI:10.1021/jf60214a019 DOI:10.1002/hlca.19670500229

upstream raw materials:

2-methylsulfanyl-butyraldehyde

(methylthio)acetyl chloride

ethylaluminum dichloride

Refernces