acetonitrile (CHEBI:38472)

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ChEBI Name	acetonitrile

ChEBI ID	CHEBI:38472

Definition	A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a methyl group.

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

Secondary ChEBI IDs	CHEBI:41432, CHEBI:22185, CHEBI:30972

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Formula

C2H3N

Net Charge

Average Mass

41.05196

Monoisotopic Mass

41.02655

InChI

InChI=1S/C2H3N/c1-2-3/h1H3

InChIKey

WEVYAHXRMPXWCK-UHFFFAOYSA-N

SMILES

CC#N

Roles Classification
Chemical Role(s):	NMR chemical shift reference compound Any compound that produces a peak used to reference an NMR spectrum during data pre-processing. polar aprotic solvent A solvent with a comparatively high relative permittivity (or dielectric constant), greater than ca. 15, and a sizable permanent dipole moment, that cannot donate suitably labile hydrogen atoms to form strong hydrogen bonds.

Biological Role(s):	EC 3.5.1.4 (amidase) inhibitor An EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor that interferes with the action of amidase (EC 3.5.1.4).

Application(s):	NMR chemical shift reference compound Any compound that produces a peak used to reference an NMR spectrum during data pre-processing. polar aprotic solvent A solvent with a comparatively high relative permittivity (or dielectric constant), greater than ca. 15, and a sizable permanent dipole moment, that cannot donate suitably labile hydrogen atoms to form strong hydrogen bonds.

ChEBI Ontology
Outgoing	acetonitrile (CHEBI:38472) has role EC 3.5.1.4 (amidase) inhibitor (CHEBI:77941) acetonitrile (CHEBI:38472) has role NMR chemical shift reference compound (CHEBI:228364) acetonitrile (CHEBI:38472) has role polar aprotic solvent (CHEBI:48358) acetonitrile (CHEBI:38472) is a aliphatic nitrile (CHEBI:80291) acetonitrile (CHEBI:38472) is a volatile organic compound (CHEBI:134179)

Incoming	(2-methylphenyl)acetonitrile (CHEBI:27982) has functional parent acetonitrile (CHEBI:38472) (hydroxyimino)(phenyl)acetonitrile (CHEBI:38842) has functional parent acetonitrile (CHEBI:38472) 2-thienylacetonitrile (CHEBI:27382) has functional parent acetonitrile (CHEBI:38472) 3-phenylpropionitrile (CHEBI:85426) has functional parent acetonitrile (CHEBI:38472) 4-chlorophenylacetonitrile (CHEBI:17346) has functional parent acetonitrile (CHEBI:38472) [5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile (CHEBI:39686) has functional parent acetonitrile (CHEBI:38472) acetonitrile oxide (CHEBI:47841) has functional parent acetonitrile (CHEBI:38472) acetonitrile sulfide (CHEBI:47842) has functional parent acetonitrile (CHEBI:38472) iminodiacetonitrile (CHEBI:71189) has functional parent acetonitrile (CHEBI:38472) indole-3-acetonitrile (CHEBI:17566) has functional parent acetonitrile (CHEBI:38472) phenylacetonitrile (CHEBI:25979) has functional parent acetonitrile (CHEBI:38472)

IUPAC Name

acetonitrile

Last Modified

09 January 2024