O-Isobutyl ethylthiocarbamate

Base Information

• Chemical Name: O-Isobutyl ethylthiocarbamate
• CAS No.: 55860-53-2
• Molecular Formula: C₇H₁₅NOS
• Molecular Weight: 161.268
• European Community (EC) Number: 259-869-1
• DSSTox Substance ID: DTXSID8069060
• Nikkaji Number: J296.517H
• Mol file: 55860-53-2.mol

Synonyms:O-Isobutyl ethylthiocarbamate;55860-53-2;Carbamothioic acid, ethyl-, O-(2-methylpropyl) ester;O-(2-methylpropyl) N-ethylcarbamothioate;EINECS 259-869-1;Isopropyl Ethyl Thionocarbamate organic Intermediate;Carbamothioic acid, N-ethyl-, O-(2-methylpropyl) ester;DTXSID8069060;SCHEMBL11855581;N-Ethylcarbamothioic acid O-(2-methylpropyl) ester

Chemical Property of O-Isobutyl ethylthiocarbamate

Chemical Property:

• Vapor Pressure: 0.62mmHg at 25°C
• Boiling Point: 187.7°Cat760mmHg
• PKA: 8.5[at 20 ℃]
• Flash Point: 67.3°C
• PSA: 60.39000
• Density: 0.979g/cm³
• LogP: 1.96470
• Water Solubility.: 37.72mg/L at 25℃
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 161.08743528
• Heavy Atom Count: 10
• Complexity: 104

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCNC(=S)OCC(C)C

Technology Process of O-Isobutyl ethylthiocarbamate

There total 3 articles about O-Isobutyl ethylthiocarbamate 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: 94.27%

C12H16OS2 + ethylamine (75-04-7,85404-22-4) → O-isobutyl N-ethylthiocarbamate (55860-53-2) + phenylmethanethiol (100-53-8)

Guidance literature:

In water; at 70 ℃; for 2h;

Reference yield:

O-isobutyl-S-hydroxyethylxanthate + ethylamine (75-04-7,85404-22-4) → O-isobutyl N-ethylthiocarbamate (55860-53-2) + 2-hydroxyethanethiol (60-24-2)

Guidance literature:

In water; at 20 - 70 ℃; for 1h;

Reference yield:

isobutyl xanthate sodium salt → O-isobutyl N-ethylthiocarbamate (55860-53-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 2 h / 65 °C

2: water / 2 h / 70 °C

In water;

upstream raw materials:

ethylamine

Refernces

• 1、 -. "Method for producing thionocarbamate and dibenzyl disulfide". . . Retrieved 2017/06/02.