CHEBI:37127 - 3-methylbut-2-enoic acid

ChEBI IDCHEBI:37127
ChEBI Name3-methylbut-2-enoic acid
Stars
DefinitionA methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3.
Last Modified7 December 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC5H8O2
Net Charge0
Average Mass100.117
Monoisotopic Mass100.05243
SMILESCC(C)=CC(=O)O
InChIInChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)
InChIKeyYYPNJNDODFVZLE-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
3-methylbut-2-enoic acid (CHEBI:37127) has functional parent 2-butenoic acid (CHEBI:17217)
3-methylbut-2-enoic acid (CHEBI:37127) has role plant metabolite (CHEBI:76924)
3-methylbut-2-enoic acid (CHEBI:37127) is a methyl-branched fatty acid (CHEBI:62499)
3-methylbut-2-enoic acid (CHEBI:37127) is a monounsaturated fatty acid (CHEBI:25413)
3-methylbut-2-enoic acid (CHEBI:37127) is a short-chain fatty acid (CHEBI:26666)
3-methylbut-2-enoic acid (CHEBI:37127) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020)
Incoming Relation(s)
2-hydroxy-3-methyl-2-butenoic acid (CHEBI:132177) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
3-methylbut-2-enal (CHEBI:15825) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
3-methylbut-2-enoyl-CoA (CHEBI:15486) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
3-methylcrotonyl glycine (CHEBI:68499) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
4-senecioyloxymethyl-6,7-dimethoxycoumarin (CHEBI:66463) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
alvaradoin G (CHEBI:65392) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
alvaradoin H (CHEBI:65393) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
alvaradoin I (CHEBI:65394) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
alvaradoin J (CHEBI:65395) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
alvaradoin K (CHEBI:65396) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
alvaradoin L (CHEBI:65397) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
alvaradoin M (CHEBI:65398) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
cystodytin D (CHEBI:65710) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
cystodytin F (CHEBI:65712) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
cystodytin H (CHEBI:65714) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
gutolactone (CHEBI:65989) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
hookerianamide J (CHEBI:66022) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
vibsanin B (CHEBI:131781) has functional parent 3-methylbut-2-enoic acid (CHEBI:37127)
IUPAC Name 
3-methylbut-2-enoic acid
Synonyms  Source
Senecioic acidChemIDplus
3,3-Dimethylacrylic acidChemIDplus
3-Methyl-2-butenoic acidChemIDplus
3-Methylcrotonic acidChemIDplus
β-Methylcrotonic acidNIST Chemistry WebBook
β,β-Dimethylacrylic acidNIST Chemistry WebBook
Manual XrefsDatabases
LMFA01020097LIPID MAPS
WO2012025270Patent
CN101391948Patent
Registry NumbersSources
Reaxys:1720305Reaxys
CAS:541-47-9ChemIDplus
CAS:541-47-9NIST Chemistry WebBook
Citations