Decyl isocyanate

Base Information

• Chemical Name: Decyl isocyanate
• CAS No.: 1191-69-1
• Molecular Formula: C11H21 N O
• Molecular Weight: 183.294
• Hs Code.: 2929109000
• European Community (EC) Number: 626-621-2
• DSSTox Substance ID: DTXSID50403108
• Mol file: 1191-69-1.mol

Synonyms:Decyl isocyanate;1-isocyanatodecane;1191-69-1;Decane, 1-isocyanato-;DECYL ISOCYANATE 98;isocyanatodecan;Decyl isocyanate,98%;Decyl isocyanate, 98%;SCHEMBL27220;DTXSID50403108;XFEWMFDVBLLXFE-UHFFFAOYSA-N;GEO-03778;MFCD03427173;AKOS015912935;J-004077

Chemical Property of Decyl isocyanate

Chemical Property:

• Vapor Pressure: 0.223mmHg at 25°C
• Refractive Index: n20/D 1.4360(lit.)
• Boiling Point: 85-89 °C(lit.)
• Flash Point: 195 °F
• PSA: 29.43000
• Density: 0.880 g/mL at 25 °C(lit.)
• LogP: 3.46290
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 183.162314293
• Heavy Atom Count: 13
• Complexity: 139

Purity/Quality:

98%,99%, ^*data from raw suppliers

Decyl isocyanate 98% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36/37-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCN=C=O
• Uses: Decyl isocyanate may be used to synthesize the following potential proteasome inhibitors:decyl-urea-Val-NHNHBocdecyl-urea-Val-Leu2-VSdecyl-urea-Val-Leu2-EK(EK = epoxyketone, Val = valine, Boc = tert-butyloxycarbonyl protecting group, Leu = leucine, VS = vinyl sulfones)

Technology Process of Decyl isocyanate

There total 9 articles about Decyl isocyanate 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:

1-aminodecane (2016-57-1) + bis(trichloromethyl) carbonate (32315-10-9) → decyl isocyanate (1191-69-1)

Guidance literature:

In toluene; at 20 ℃;

DOI:10.1039/b510474b

Reference yield:

undecanoyl chloride (17746-05-3) → decyl isocyanate (1191-69-1)

Guidance literature:

With sodium azide; In water; acetone; toluene; at 3 - 60 ℃;

DOI:10.1016/j.bmc.2006.08.014

Reference yield:

tert-butyl decylcarbamate (1025502-64-0) → decyl isocyanate (1191-69-1)

Guidance literature:

With 2-chloropyridine; trifluoromethylsulfonic anhydride; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1002/cmdc.201700050

upstream raw materials:

undecylenic acid

1-aminodecane

trichloromethyl chloroformate

bis(trichloromethyl) carbonate

Downstream raw materials:

(S)-1-decyl-3-(1-phenylethyl)urea

3-decyl-1-methyl-1-phenylurea

1-decyl-3-(2-fluorophenyl)urea

1-decyl-3-(4-fluorophenyl)urea

Refernces

• 1、 Sev?ek, Alen,?rot, Luka,Rihter, Jakob,?elan, Ma?a,van Ufford, Linda Quarles,Moret, Ed E.,Martin, Nathaniel I.,Pieters, Roland J.. "N-Guanidino Derivatives of 1,5-Dideoxy-1,5-imino-d-xylitol are Potent, Selective, and Stable Inhibitors of β-Glucocerebrosidase". . p. 483 - 486. Retrieved 2017.
• 2、 Krátky, Martin,Stolǎríková, Jǐrina,Vin?ová, Jarmila. "Article novel sulfamethoxazole ureas & oxalamide as potential antimycobacterial agents". . . Retrieved 2017/04/10.