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CHEBI:50534 - butyl isothiocyanate

ChEBI IDCHEBI:50534
ChEBI Namebutyl isothiocyanate
Stars
DefinitionAn isothiocyanate having a butyl group attached to the nitrogen.
Last Modified13 September 2017
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC5H9NS
Net Charge0
Average Mass115.201
Monoisotopic Mass115.04557
SMILESCCCCN=C=S
InChIInChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
InChIKeyLIMQQADUEULBSO-UHFFFAOYSA-N
Roles Classification
Biological Role:
hapten  Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
ChEBI Ontology
Outgoing Relation(s)
butyl isothiocyanate (CHEBI:50534) has role hapten (CHEBI:59174)
butyl isothiocyanate (CHEBI:50534) is a isothiocyanate (CHEBI:52221)
IUPAC Name 
1-isothiocyanatobutane
Synonyms  Source
n-butyl isothiocyanateNIST Chemistry WebBook
isothiocyanic acid n-butyl esterNIST Chemistry WebBook
butyl mustard oilChemIDplus
isothiocyanic acid, butyl esterChemIDplus
ButylsenfölChEBI
BuNCSChEBI
Registry NumbersSources
Gmelin:240184Gmelin
Reaxys:6716790Reaxys
CAS:592-82-5NIST Chemistry WebBook
CAS:592-82-5ChemIDplus
Citations