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 Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search 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 ). View more via ChEBI Ontology 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 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