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CHEBI:77818 - 3-mercaptohexyl acetate

ChEBI IDCHEBI:77818
ChEBI Name3-mercaptohexyl acetate
Stars
DefinitionAn acetate ester obtained by formal O-acetylation of 3-mercaptohexanol.
Last Modified20 March 2014
SubmitterSteve
DownloadsMolfile
FormulaC8H16O2S
Net Charge0
Average Mass176.281
Monoisotopic Mass176.08710
SMILESCCCC(S)CCOC(C)=O
InChIInChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3
InChIKeyJUCARGIKESIVLB-UHFFFAOYSA-N
Roles Classification
Biological Role:
Saccharomyces cerevisiae metabolite  Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
ChEBI Ontology
Outgoing Relation(s)
3-mercaptohexyl acetate (CHEBI:77818) has functional parent 3-mercaptohexanol (CHEBI:77690)
3-mercaptohexyl acetate (CHEBI:77818) has role Saccharomyces cerevisiae metabolite (CHEBI:75772)
3-mercaptohexyl acetate (CHEBI:77818) is a acetate ester (CHEBI:47622)
3-mercaptohexyl acetate (CHEBI:77818) is a alkanethiol (CHEBI:47908)
IUPAC Name 
3-sulfanylhexyl acetate
Registry NumbersSources
Reaxys:4656551Reaxys
CAS:136954-20-6ChemIDplus
CAS:136954-20-6NIST Chemistry WebBook
Citations