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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.
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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
).
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