EMBL-EBI | Chemical Biology Resources | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:193662 - methyl 3-(methylthio)butanoate

Default Structure
ChEBI IDCHEBI:193662
ChEBI Namemethyl 3-(methylthio)butanoate
Stars
DefinitionA fatty acid methyl ester obtained by formal condensation of the carboxy group of 3-(methylsulfanyl)butanoic acid with the hydroxy group of methanol.
Last Modified11 September 2026
SubmitterMetaboLights
DownloadsMolfile
FormulaC6H12O2S
Net Charge0
Average Mass148.227
Monoisotopic Mass148.05580
SMILESCOC(=O)CC(C)SC
InChIInChI=1S/C6H12O2S/c1-5(9-3)4-6(7)8-2/h5H,4H2,1-3H3
InChIKeyHJJHJUWCICDDEL-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
synthetic microbial community (ncbitaxon:3229850) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3129)
Roles Classification
Chemical Role:
flavouring agent  A food additive that is used to added improve the taste or odour of a food.
Biological Role:
flavouring agent  A food additive that is used to added improve the taste or odour of a food.
Application:
flavouring agent  A food additive that is used to added improve the taste or odour of a food.
ChEBI Ontology
Outgoing Relation(s)
methyl 3-(methylthio)butanoate (CHEBI:193662) has role flavouring agent (CHEBI:35617)
methyl 3-(methylthio)butanoate (CHEBI:193662) is a fatty acid methyl ester (CHEBI:4986)
methyl 3-(methylthio)butanoate (CHEBI:193662) is a methyl sulfide (CHEBI:86315)
IUPAC Name 
methyl 3-(methylsulfanyl)butanoate
Synonyms  Source
3-methylsulfanyl-butyric acid methyl esterChEBI
3-(methylthio)butanoic acid methyl esterCAS
3-(methylthio)butyric acid methyl esterChEBI
FEMA 4166ChEBI
methyl 3-methylsulfanylbutanoateSUBMITTER
methyl 3-(methylthio)butyrateChEBI
Manual XrefsDatabases
476874ChemSpider
FDB009848FooDB
HMDB0032410HMDB
LMFA07010947LIPID MAPS
Registry NumbersSources
Reaxys:36290206Reaxys
CAS:207983-28-6CAS