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CHEBI:15825 - 3-methylbut-2-enal

ChEBI IDCHEBI:15825
ChEBI Name3-methylbut-2-enal
Stars
DefinitionAn enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1.
Secondary ChEBI IDsCHEBI:1594, CHEBI:11852
Last Modified15 June 2018
DownloadsMolfile
FormulaC5H8O
Net Charge0
Average Mass84.118
Monoisotopic Mass84.05751
SMILESCC(C)=CC=O
InChIInChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
InChIKeySEPQTYODOKLVSB-UHFFFAOYSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
3-methylbut-2-enal (CHEBI:15825) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
3-methylbut-2-enal (CHEBI:15825) has role metabolite (CHEBI:25212)
3-methylbut-2-enal (CHEBI:15825) is a enal (CHEBI:51688)
IUPAC Name 
3-methylbut-2-enal
Synonyms  Source
3-Methylbut-2-enalKEGG COMPOUND
3,3-Dimethyl-acrylaldehydeKEGG COMPOUND
PrenalKEGG COMPOUND
SenecialdehydeChemIDplus
3,3-DimethylacroleinChemIDplus
3-Methyl-2-butenalChemIDplus
UniProt Name  Source
3-methyl-2-butenalUniProt
Manual XrefsDatabases
C07330KEGG COMPOUND
PRENALMetaCyc
HMDB0012157HMDB
Registry NumbersSources
Reaxys:1734740Reaxys
CAS:107-86-8KEGG COMPOUND
CAS:107-86-8ChemIDplus
CAS:107-86-8NIST Chemistry WebBook
Citations