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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:15825 - 3-methylbut-2-enal
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ChEBI Name
3-methylbut-2-enal
ChEBI ID
CHEBI:15825
Definition
An enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1.
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:11852, CHEBI:1594
Supplier Information
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Formula
C5H8O
Net Charge
0
Average Mass
84.11642
Monoisotopic Mass
84.05751
InChI
InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
InChIKey
SEPQTYODOKLVSB-UHFFFAOYSA-N
SMILES
CC(C)=CC=O
Roles Classification
Biological Role
(s):
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
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
Sources
3,3-Dimethyl-acrylaldehyde
KEGG COMPOUND
3,3-Dimethylacrolein
ChemIDplus
3-methyl-2-butenal
UniProt
3-Methyl-2-butenal
ChemIDplus
3-Methylbut-2-enal
KEGG COMPOUND
3-Methylcrotonaldehyde
ChEBI
β,β-Dimethylacrolein
NIST Chemistry WebBook
β-Methylcrotonaldehyde
NIST Chemistry WebBook
Prenal
KEGG COMPOUND
Senecialdehyde
ChemIDplus
Senecioaldehyde
ChemIDplus
Manual Xrefs
Databases
C07330
KEGG COMPOUND
HMDB0012157
HMDB
PRENAL
MetaCyc
View more database links
Registry Numbers
Types
Sources
107-86-8
CAS Registry Number
KEGG COMPOUND
107-86-8
CAS Registry Number
NIST Chemistry WebBook
107-86-8
CAS Registry Number
ChemIDplus
1734740
Reaxys Registry Number
Reaxys
1734740
Beilstein Registry Number
Beilstein
Citations
Types
Sources
1120289
PubMed citation
Europe PMC
24254865
PubMed citation
Europe PMC
8319634
PubMed citation
Europe PMC
Last Modified
15 June 2018