Butanenitrile, 4-(methylthio)-

Base Information

• Chemical Name: Butanenitrile, 4-(methylthio)-
• CAS No.: 59121-24-3
• Molecular Formula: C5H9NS
• Molecular Weight: 115.199
• European Community (EC) Number: 861-056-7
• DSSTox Substance ID: DTXSID90207864
• Nikkaji Number: J121.899I
• Wikidata: Q83081865
• Mol file: 59121-24-3.mol

Synonyms:59121-24-3;4-(Methylthio)butylnitrile;Butanenitrile, 4-(methylthio)-;4-methylsulfanylbutanenitrile;4-(Methylsulfanyl)butanenitrile;4-(methylthio)butanenitrile;4-(Methylthio)butyronitrile;Butanenitrile, 4-methylthio-;4-Methylthiobutanenitrile;4-Methylthiobutyl nitrile;3-methylthiopropyl cyanide;4-Methylthio butanenitrile;3-(Methylthio)propyl cyanide;4-(Methylthio)-butanonitrile;SCHEMBL371401;DTXSID90207864;4-(Methylsulfanyl)butanenitrile #;AKOS010085292;CS-0240117;FT-0672230;D86288;EN300-225195

Chemical Property of Butanenitrile, 4-(methylthio)-

Chemical Property:

• Vapor Pressure: 0.0717mmHg at 25°C
• Boiling Point: 228.9°Cat760mmHg
• Flash Point: 92.2°C
• PSA: 49.09000
• Density: 0.972g/cm³
• LogP: 1.65318
• Storage Temp.: -20°C Freezer
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 115.04557046
• Heavy Atom Count: 7
• Complexity: 71.4

Purity/Quality:

97% ^*data from raw suppliers

4-(Methylthio)butylnitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSCCCC#N
• Uses: 4-(Methylthio)butylnitrile is a volatile compound in pickles produced by inoculated or natural fermentation.

Technology Process of Butanenitrile, 4-(methylthio)-

There total 7 articles about Butanenitrile, 4-(methylthio)- 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%

4-Chlorobutyronitrile (628-20-6) + sodium thiomethoxide (5188-07-8) → 4-(methylthio)butyronitrile (59121-24-3)

Guidance literature:

In ethanol; at 20 ℃; for 25h; Inert atmosphere; Cooling with ice;

Reference yield: 99.0%

4-bromobutanenitrile (5332-06-9) + sodium thiomethoxide (5188-07-8) → 4-(methylthio)butyronitrile (59121-24-3)

Guidance literature:

In methanol;

DOI:10.1021/ja908544f

Reference yield: 77.0%

potassium cyanide (151-50-8) + 3-(methylthio)-1-propanol mono-p-toluenesulfonate (187722-18-5) → 4-(methylthio)butyronitrile (59121-24-3)

Guidance literature:

In N,N-dimethyl-formamide; at 55 - 60 ℃;

DOI:10.1002/jlcr.724

upstream raw materials:

methylthiol

but-3-enenitrile

4-Chlorobutyronitrile

sodium thiomethoxide

Downstream raw materials:

(+/-)-1-amino-4-(methylsulfinyl)butane

D,L-sulforaphane

erysolin

1-(1-benzyl-piperidin-4-yl)-3-4-(methylsulfinyl)butyl thiourea

Refernces

• 1、 -. "PROCESS FOR THE SYNTHESIS OF ISOTHIOCYANATES AND DERIVATIVES THEREOF AND USES OF SAME". Paragraph 0074-0088. . Retrieved 2013/06/26.
• 2、 Moon, Joon-Kwan,Kim, Jun-Ran,Ahn, Young-Joon,Shibamoto, Takayuki. "Analysis and anti- helicobacter activity of sulforaphane and related compounds present in Broccoli (Brassica oleracea L.) sprouts". experimental part. p. 6672 - 6677. Retrieved 2011/08/06.