CHEBI:77818 - 3-mercaptohexyl acetate

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ChEBI Name 3-mercaptohexyl acetate
ChEBI ID CHEBI:77818
Definition An acetate ester obtained by formal O-acetylation of 3-mercaptohexanol.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C8H16O2S
Net Charge 0
Average Mass 176.27600
Monoisotopic Mass 176.08710
InChI InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3
InChIKey JUCARGIKESIVLB-UHFFFAOYSA-N
SMILES CCCC(S)CCOC(C)=O
Roles Classification
Biological Role(s): Saccharomyces cerevisiae metabolite
Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
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ChEBI Ontology
Outgoing 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 Numbers Types Sources
136954-20-6 CAS Registry Number NIST Chemistry WebBook
136954-20-6 CAS Registry Number ChemIDplus
4656551 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
17631109 PubMed citation Europe PMC
18573368 PubMed citation Europe PMC
22684328 PubMed citation Europe PMC
23530468 PubMed citation Europe PMC
Last Modified
20 March 2014