butyl isothiocyanate (CHEBI:50534)

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ChEBI Name	butyl isothiocyanate

ChEBI ID	CHEBI:50534

Definition	An isothiocyanate having a butyl group attached to the nitrogen.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C5H9NS

Net Charge

Average Mass

115.19770

Monoisotopic Mass

115.04557

InChI

InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3

InChIKey

LIMQQADUEULBSO-UHFFFAOYSA-N

SMILES

CCCCN=C=S

Roles Classification
Biological Role(s):	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	butyl isothiocyanate (CHEBI:50534) has role hapten (CHEBI:59174) butyl isothiocyanate (CHEBI:50534) is a isothiocyanate (CHEBI:52221)

IUPAC Name

1-isothiocyanatobutane

Synonyms	Sources
BITC	ChEBI
BuNCS	ChEBI
butyl mustard oil	ChemIDplus
Butylsenföl	ChEBI
isothiocyanic acid n-butyl ester	NIST Chemistry WebBook
isothiocyanic acid, butyl ester	ChemIDplus
n-butyl isothiocyanate	NIST Chemistry WebBook

Last Modified

13 September 2017