Compound Summary

General Compound Information

3-mercaptohexyl acetate

Description
3-mercaptohexyl acetate is an acetate ester obtained by formal O-acetylation of 3-mercaptohexanol. It has a role as a Saccharomyces cerevisiae metabolite. It is an acetate ester and an alkanethiol. It derives from a 3-mercaptohexanol.
Synonyms
3-Mercaptohexyl acetate;  136954-20-6;  3-Sulfanylhexyl acetate;  3-mercapto-1-hexanol acetate;  3-thiohexyl acetate;
FlavorDB ID
3429
PUBCHEM ID
518810
Molecular Weight
176.28
Molecular Formula
C8H16O2S
Openeye Can Smiles
CCCC(CCOC(=O)C)S
IUPAC Inchikey
JUCARGIKESIVLB-UHFFFAOYSA-N
Similarity
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Compound Classification
  • ClassyFire Ontology
Compound Quality
CATEGORY QUALITY THRESHOLD OCCURENCE REFERENCE
smell blackcurrant-like 1.135e-4 µmol/L guava details
smell blackcurrant-like 1.135e-4 µmol/L guava details
smell black currant-like 2.212e-7 µmol/L details
Compound Toxicity and Food Additive Safety (OFAS)
Toxicity Summary
Food Additive Safety (OFAS)
3-MERCAPTOHEXYL ACETATE is used for FLAVORING AGENT OR ADJUVANT. More food additive safty information please view GRAS report.
Receptors
Receptor information of this compound is not available!
GC-MS Consensus Spectra
GC-MS Consensus Spectra information of this compound is not available!