1,3,5-Tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione

Base Information

• Chemical Name: 1,3,5-Tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
• CAS No.: 3779-63-3
• Deprecated CAS: 112901-98-1,134016-53-8,140687-52-1,111566-06-4,122782-48-3,127545-84-0,192140-88-8,808167-79-5,1447694-95-2,1629856-25-2,111566-06-4,122782-48-3,127545-84-0,134016-53-8,140687-52-1,192140-88-8,808167-79-5
• Molecular Formula: C24H36N6O6
• Molecular Weight: 504.586
• Hs Code.: 2933699090
• European Community (EC) Number: 223-242-0
• UNII: DE5PQE5835
• DSSTox Substance ID: DTXSID7027548
• Nikkaji Number: J217.678E
• Wikidata: Q27126457
• Metabolomics Workbench ID: 60402
• Mol file: 3779-63-3.mol

Synonyms:3779-63-3;1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;(2,4,6-Trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) isocyanate;HDI-IC;tris(6-isocyanatohexyl)isocyanurate;1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(6-isocyanatohexyl)-;EINECS 223-242-0;UNII-DE5PQE5835;DE5PQE5835;CHEBI:59098;tris(6-isocyanatohexyl) isocyanurate;hexamethylene diisocyanate isocyanurate;(2,4,6-trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethyleneisocyanate);1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazine-2,4,6 (1H,3H,5H)-trione;EC 223-242-0;1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazin-2,4,6-trione;Isocyanic acid, (2,4,6-trioxo-s-triazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) ester;ene) isocyanate;triyl)tris(hexamethyl;HDI ISOCYANURATE;HMDI ISOCYANURATE;HMDI CYCLIC TRIMER;(2,4,6-trioxotriazine-;Epitope ID:122971;SCHEMBL86400;HDI ISOCYANURATE TRIMER;HMDI ISOCYANURATE TRIMER;DTXSID7027548;trimeric hexamethylene diisocyanate;C24H36N6O6;tris (6-isocyanatohexyl) isocyanurate;C24-H36-N6-O6;HDI ISOCYANURATE TRIMER [INCI];TRIS(HEXAMETHYLENE TRIISOCYANATE);1,6-HEXAMETHYLENEDIISOCYANATE TRIMER;n,n',n''-tris(6-isocyanatohexyl)isocyanurate;1,3,5(2H,4H,6H)-;1,3,5-tris(isocyanatohexamethylene)isocyanurate;HEXAMETHYLENE DIISOCYANATE CYCLIC TRIMER;1,6-HEXAMETHYLENE DIISOCYANATE ISOCYANURATE;W-109144;ISOCYANURATE TRIMER OF HEXAMETHYLENEDIISOCYANATE;Q27126457;ISOCYANURATE-BASED HEXAMETHYLENE DIISOCYANATE TRIMER;(2,4,6-trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethyle;1,3,5-Triazine-2,4,6-(1H,3H,5H)-trione, 1,3,5-tris(6-isocyanatohexyl)-;ISOCYANIC ACID, (TRIOXO-S-TRIAZINE-1,3,5(2H,4H,6H)-TRIYL)TRIS(HEXAMETHYLENE) ESTER;TRIS(6-ISOCYANATOHEXYL)-1,3,5-TRIAZINE-2,4,6(1H,3H,5H)-TRIONE, 1,3,5-

Chemical Property of 1,3,5-Tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione

Chemical Property:

• Vapor Pressure: 0.001Pa at 20℃
• Melting Point: >300 °C
• Boiling Point: 648.2°Cat760mmHg
• PKA: -2.17±0.20(Predicted)
• Flash Point: 345.8°C
• PSA: 154.29000
• Density: 1.2g/cm³
• LogP: 1.86030
• XLogP3: 6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 21
• Exact Mass: 504.26963289
• Heavy Atom Count: 36
• Complexity: 713

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Plastics & Rubber -> Polymers
• Canonical SMILES: C(CCCN1C(=O)N(C(=O)N(C1=O)CCCCCCN=C=O)CCCCCCN=C=O)CCN=C=O
• Uses: Hexamethylene Diisocyanate Isocyanurate Trimer is used as a building block for non-volatile polycondensation products, such as HDI-isocyanurate (HDI-IC) and HDI-biuret (HDI-BT).

Technology Process of 1,3,5-Tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione

There total 4 articles about 1,3,5-Tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione 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:

Hexamethylene diisocyanate (822-06-0,28182-81-2,28574-90-5,88357-62-4) → (2,4,6-trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene)isocyanate (3779-63-3)

Guidance literature:

With 2-Methylaziridine; In ethyl acetate; at 10 ℃; for 1h;

Reference yield:

trioctylammonium caprolactamate + Hexamethylene diisocyanate (822-06-0,28182-81-2,28574-90-5,88357-62-4) → hexamethylene diisocyanate uretdione + (2,4,6-trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene)isocyanate (3779-63-3)

Guidance literature:

With Bis(2-ethylhexyl)phosphoric acid; In methanol; at 80 ℃; for 7h; Reagent/catalyst; Cooling;

Reference yield:

Hexamethylene diisocyanate (822-06-0,28182-81-2,28574-90-5,88357-62-4) + butan-1-ol (71-36-3) → primary HDI n-butyl allophanate + (2,4,6-trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene)isocyanate (3779-63-3)

Guidance literature:

Hexamethylene diisocyanate; With 1,1,1,3,3,3-hexamethyl-disilazane; at 113 - 120 ℃; for 2.25h;

butan-1-ol; at 80 ℃; for 1h;

upstream raw materials:

cyanuric acid

1-chloro-6-isocyanato-hexane

Hexamethylene diisocyanate

butan-1-ol

Refernces

• 1、 -. "PREPARATION OF POLYISOCYANATES HAVING ISOCYANURATE GROUPS AND THEIR USE". Paragraph 0088; 0089; 0090. . Retrieved 2013/11/19.
• 2、 Vodp'yanov, V. G.,Golov, V. G.,Dvoeglazova, N. P.,Ivanov, M. G.. "REACTIONS OF HETEROCYCLIC ACIDS WITH 6-CHLOROHEXYL ISOCYANATE". . p. 2051 - 2052. Retrieved 2007/10/02.