CHEBI:53214 - isophorone diisocyanate

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ChEBI Name isophorone diisocyanate
ChEBI ID CHEBI:53214
Definition A diisocyanate in which the two isocyanate groups are linked by an isophorone substituent.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C12H18N2O2
Net Charge 0
Average Mass 222.28350
Monoisotopic Mass 222.137
InChI InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3
InChIKey NIMLQBUJDJZYEJ-UHFFFAOYSA-N
SMILES CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O
Roles Classification
Biological Role(s): allergen
A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
(via diisocyanate )
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ChEBI Ontology
Outgoing isophorone diisocyanate (CHEBI:53214) has functional parent isophorone (CHEBI:34800)
isophorone diisocyanate (CHEBI:53214) is a diisocyanate (CHEBI:53213)
IUPAC Name
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
Synonyms Sources
3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate ChemIDplus
IPDI ChemIDplus
Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester ChemIDplus
Isophorone diamine diisocyanate ChemIDplus
Isophorone diisocyanate ChemIDplus
Database Link Database
Isophorone_diisocyanate Wikipedia
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Registry Number Type Source
4098-71-9 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
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Last Modified
20 May 2013