isophorone diisocyanate (CHEBI:53214)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

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.

Supplier Information

Download	Molfile XML SDF

Wikipedia	License

Read full article at Wikipedia

Formula

C12H18N2O2

Net Charge

Average Mass

222.28350

Monoisotopic Mass

222.13683

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, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy. (via diisocyanate )

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

Registry Number	Type	Source
4098-71-9	CAS Registry Number	ChemIDplus

Last Modified

20 May 2013