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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:136604 - cyclohexyl isocyanate
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ChEBI Ontology
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ChEBI Name
cyclohexyl isocyanate
ChEBI ID
CHEBI:136604
Definition
An isocyanate comprising a cyclohexane core with a single isocyanato substituent.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C7H11NO
Net Charge
0
Average Mass
125.16830
Monoisotopic Mass
125.08406
InChI
InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
InChIKey
KQWGXHWJMSMDJJ-UHFFFAOYSA-N
SMILES
O=C=NC1CCCCC1
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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
cyclohexyl isocyanate (
CHEBI:136604
)
has role
allergen (
CHEBI:50904
)
cyclohexyl isocyanate (
CHEBI:136604
)
is a
isocyanates (
CHEBI:53212
)
IUPAC Name
isocyanatocyclohexane
Synonyms
Sources
CHI
ChEBI
Cyclohexyl isocyanate
ChemIDplus
Cyclohexylisocyanate
ChemIDplus
isocyanato-cyclohexane
ChEBI
Isocyanic acid, cyclohexyl ester
ChemIDplus
Registry Numbers
Types
Sources
3173-53-3
CAS Registry Number
NIST Chemistry WebBook
3173-53-3
CAS Registry Number
ChemIDplus
50386
Gmelin Registry Number
Gmelin
507983
Reaxys Registry Number
Reaxys
507983
Beilstein Registry Number
Beilstein
Citations
Types
Sources
6296214
PubMed citation
Europe PMC
6821040
PubMed citation
Europe PMC
Last Modified
04 March 2019