1-Pentanol, 2-(mercaptomethyl)-2-methyl-, dicarbamate

Base Information

• Chemical Name: 1-Pentanol, 2-(mercaptomethyl)-2-methyl-, dicarbamate
• CAS No.: 1112-92-1
• Molecular Formula: C₉H₁₈N₂O₃S
• Molecular Weight: 234.32
• DSSTox Substance ID: DTXSID50912043
• Nikkaji Number: J65.589I
• Mol file: 1112-92-1.mol

Synonyms:BRN 1911864;3-Carbamoxy-2-methyl-2-propylpropyl thiolcarbamate;1-Pentanol, 2-(mercaptomethyl)-2-methyl-, dicarbamate;1112-92-1;2-Methyl-2-propyl-1,3-propanediol carbamate thiocarbamate;Carbamic acid, thio, S-(2-(hydroxymethyl)-2-methylpentyl) ester, carbamate;DTXSID50912043;LS-101896;Carbamic acid 2-(carbamoylthiomethyl)-2-methylpentyl ester;2-({[Hydroxy(imino)methyl]sulfanyl}methyl)-2-methylpentyl hydrogen carbonimidate

Chemical Property of 1-Pentanol, 2-(mercaptomethyl)-2-methyl-, dicarbamate

Chemical Property:

• Vapor Pressure: 1.94E-07mmHg at 25°C
• Boiling Point: 425.3°Cat760mmHg
• Flash Point: 211°C
• Density: 1.177g/cm³
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 234.10381361
• Heavy Atom Count: 15
• Complexity: 235

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(C)(COC(=O)N)CSC(=O)N

Technology Process of 1-Pentanol, 2-(mercaptomethyl)-2-methyl-, dicarbamate

There total 3 articles about 1-Pentanol, 2-(mercaptomethyl)-2-methyl-, dicarbamate 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:

2-methyl-2-(toluene-4-sulfonyloxymethyl)-pentan-1-ol (1220-85-5) → (3-Carbamoyloxy-2-methyl-2-propyl-propyl)-thiocarbamat (1112-92-1)

Guidance literature:

Multi-step reaction with 2 steps

1: (i) KSAc, DMF, (ii) aq. NaOH

2: HCl

With hydrogenchloride;

DOI:10.1021/jm00326a014

Reference yield:

2-mercaptomethyl-2-methyl-pentan-1-ol (1112-74-9) + sodium isocyanate (917-61-3) → (3-Carbamoyloxy-2-methyl-2-propyl-propyl)-thiocarbamat (1112-92-1)

Guidance literature:

With hydrogenchloride;

DOI:10.1021/jm00326a014

Reference yield:

→ (3-Carbamoyloxy-2-methyl-2-propyl-propyl)-thiocarbamat (1112-92-1)

Guidance literature:

2-Methyl-2-propyl-propan-1-ol-3-thiol (IV) + NaOCN + Drierite/Chlf. + 1) HCl (Gas) 2) Extraktion m. Cl2C=CHCl.;

upstream raw materials:

2-mercaptomethyl-2-methyl-pentan-1-ol

sodium isocyanate

2-methyl-2-(toluene-4-sulfonyloxymethyl)-pentan-1-ol