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CHEBI:53214 - isophorone diisocyanate

ChEBI IDCHEBI:53214
ChEBI Nameisophorone diisocyanate
Stars
DefinitionA diisocyanate in which the two isocyanate groups are linked by an isophorone substituent.
Last Modified20 May 2013
Submitterzjosephs
DownloadsMolfile
FormulaC12H18N2O2
Net Charge0
Average Mass222.288
Monoisotopic Mass222.13683
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3
InChIKeyNIMLQBUJDJZYEJ-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Role:
allergen  A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
ChEBI Ontology
Outgoing Relation(s)
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  Source
3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanateChemIDplus
IPDIChemIDplus
Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) esterChemIDplus
Isophorone diamine diisocyanateChemIDplus
Isophorone diisocyanateChemIDplus
Manual XrefsDatabases
Isophorone_diisocyanateWikipedia
Registry NumbersSources
CAS:4098-71-9ChemIDplus
Citations