Propanenitrile, 2-methyl-2-(methylthio)-

Base Information

• Chemical Name: Propanenitrile, 2-methyl-2-(methylthio)-
• CAS No.: 10074-86-9
• Molecular Formula: C5H9 N S
• Molecular Weight: 115.199
• UNII: 9H62TJ5TPX
• DSSTox Substance ID: DTXSID30143479
• Nikkaji Number: J1.308.582J
• Wikidata: Q83007360
• Mol file: 10074-86-9.mol

Synonyms:10074-86-9;2-methyl-2-(methylsulfanyl)propanenitrile;Propanenitrile, 2-methyl-2-(methylthio)-;2-Methyl-2-(methylthio)propanenitrile;2-methyl-2-methylsulfanylpropanenitrile;Aldicarb nitrile;Propionitrile, 2-methyl-2-(methylthio)-;9H62TJ5TPX;UNII-9H62TJ5TPX;SCHEMBL14130599;DTXSID30143479;2-methyl-2-methylthiopropionnitrile;AKOS014464170;CS-0223347;EN300-114885;Z1258769726

Chemical Property of Propanenitrile, 2-methyl-2-(methylthio)-

Chemical Property:

• Vapor Pressure: 1.31mmHg at 25°C
• Boiling Point: 172.8°C at 760 mmHg
• Flash Point: 58.3°C
• Density: 0.972g/cm³
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 115.04557046
• Heavy Atom Count: 7
• Complexity: 97.9

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#N)SC

Technology Process of Propanenitrile, 2-methyl-2-(methylthio)-

There total 3 articles about Propanenitrile, 2-methyl-2-(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: 89.0%

methylthioacetonitrile (35120-10-6) + methyl iodide (74-88-4) → 2-methyl-2-methylsulfanyl-propanenitrile (10074-86-9)

Guidance literature:

methylthioacetonitrile; With sodium hydride; In tetrahydrofuran; n-heptane; mineral oil; at 0 - 5 ℃; for 0.25h;

methyl iodide; In tetrahydrofuran; n-heptane; mineral oil; at 0 - 20 ℃; for 3.25h;

Reference yield:

aldicarb (61602-66-2) → 2-methyl-2-(methylthio)propanal (16042-21-0) + 2-methyl-2-methylsulfanyl-propanenitrile (10074-86-9)

Guidance literature:

With potassium hydroxide; acetate buffer pH 4.0; potassium chloride; copper(II) nitrate; at 70 ℃; Rate constant; Thermodynamic data; Mechanism; ΔH(excit.), ΔG(excit.), ΔS(excit.); var. temps.; var. pH from 2.91 to 5.51; also with Zn²⁺ and in deuterated buffer;

DOI:10.1021/jo00224a058

Reference yield:

→ 2-methyl-2-methylsulfanyl-propanenitrile (10074-86-9)

Guidance literature:

2-Methyl-2-methylthio-propionaldehyd-O-methylcarbamoyl-oxim XII, Hydrolyse;

DOI:10.1021/jf60146a007

upstream raw materials:

aldicarb

methylthioacetonitrile

methyl iodide

Refernces

• 1、 Bank, Shelton,Tyrrell, Jeffrey R.. "Copper(II)-Promoted Aqueous Decomposition of Aldicarb". . p. 4938 - 4943. Retrieved 1985.
• 2、 -. "BACE1 INHIBITORS". Page/Page column 83. . Retrieved 2016/05/02.