Basic information
- CAS
23501-81-7- Standard SMILES
O=C=NCCCCCCN1C(=O)N(CCCCCCN=C=O)C1=O- InChIKey
ZIZJPRKHEXCVLL-UHFFFAOYSA-N- Molecular formula
- C16H24N4O4
- Average molar mass
- 336.39 g/mol
- Monoisotopic mass
- 336.17975526
Overview
1,3-bis(6-isocyanatohexyl)-1,3-diazetidine-2,4-dione is a diisocyanate in which an isocyanatoheyl group is linked to each of the nitrogens in 1,3-diazetidine-2,4-dione. It is a member of uretdiones and a diisocyanate.
Names & identifiers
- Preferred name
- 1,3-Bis(6-isocyanatohexyl)-1,3-diazetidine-2,4-dione
- IUPAC
- 1,3-bis(6-isocyanatohexyl)-1,3-diazetidine-2,4-dione
- English name
- 2,4-dioxo-1,3-diazetidine-1,3-bis(hexamethylene) diisocyanate
- Molecular formula
- C16H24N4O4
- Molecular weight
- 336.39
Names & synonyms
1,3-bis(6-isocyanatohexyl)-1,3-diazetidine-2,4-dioneuretdione of HDIEINECS 245-699-5CHEBI:156221DTXSID50865101uretdione of hexamethylene diisocyanate2,4-Dioxo-1,3-diazetidine-1,3-bis(hexamethylene) diisocyanate1,3-Diazetidine-2,4-dione, 1,3-bis(6-isocyanatohexyl)-RefChem:414014DTXCID00813551245-699-523501-81-7
Show more names
[(2,4-Dioxo-1,3-diazetidine-1,3-diyl)bishexamethylene]diisocyanate(2,4-Dioxo-1,3-diazetidine-1,3-diyl)bis(hexamethylene)bis(isocyanate)
Hexamethylene Diisocyanate UretdioneEpitope ID:1083496SCHEMBL1985393ZIZJPRKHEXCVLL-UHFFFAOYSA-NNS00051066
Database identifiers
- CAS
23501-81-7- PubChem CID
- 90132
- DTXSID
DTXSID50865101- ChEBI
CHEBI:156221
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 99.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 14
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 448
Physicochemical properties
- Boiling point
- 458.2 · 458.2±55.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- -2 · -2.00±0.20(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (176 of 176) of all reports.
Not Classified
Aggregated GHS information provided per 176 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Toxicology
RAIS Toxicity Values
0.0045
CALEPA
0.0004
CALEPA
Chemistry & industry
Applications
UsesHexamethylene diisocyanate uretdione is used in the industrial processing of polyurethane materials and in the synthesis of high solid acrylic polyurethane coating materials.
Suppliers2 total
资川生化科技(苏州)有限公司0512-66317708 13372112871 · [email protected]
陕西缔都医药化工有限公司029-81154043 17391733319 · [email protected]
Additional notes
DefinitionChEBI: 1,3-bis(6-isocyanatohexyl)-1,3-diazetidine-2,4-dione is a diisocyanate in which an isocyanatoheyl group is linked to each of the nitrogens in 1,3-diazetidine-2,4-dione. It is a diisocyanate and a member of uretdiones.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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