EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:136519 - n-butyl isocyanate

ChEBI IDCHEBI:136519
ChEBI Namen-butyl isocyanate
Stars
ASCII Namen-butyl isocyanate
DefinitionAn isocyanate having a butyl group attached to the nitrogen.
Last Modified4 March 2019
DownloadsMolfile
FormulaC5H9NO
Net Charge0
Average Mass99.133
Monoisotopic Mass99.06841
SMILESCCCCN=C=O
InChIInChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3
InChIKeyHNHVTXYLRVGMHD-UHFFFAOYSA-N
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)
n-butyl isocyanate (CHEBI:136519) has role allergen (CHEBI:50904)
n-butyl isocyanate (CHEBI:136519) is a isocyanates (CHEBI:53212)
IUPAC Name 
1-isocyanatobutane
Synonyms  Source
Butyl isocyanateChemIDplus
N-Butyl isocyanateChemIDplus
BICChemIDplus
1-Butyl isocyanateNIST Chemistry WebBook
Registry NumbersSources
Gmelin:662892Gmelin
Reaxys:773917Reaxys
CAS:111-36-4ChemIDplus
CAS:111-36-4NIST Chemistry WebBook
Citations