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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:12:47 UTC
Update Date2023-02-21 17:25:07 UTC
HMDB IDHMDB0036149
Secondary Accession Numbers
  • HMDB36149
Metabolite Identification
Common Name3-Mercapto-3-methyl-1-butanol
Description3-Mercapto-3-methyl-1-butanol, also known as 3-methyl-3-sulfanyl-1-butanol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 3-Mercapto-3-methyl-1-butanol is a sweet, meat broth, and roasted tasting compound. 3-Mercapto-3-methyl-1-butanol has been detected, but not quantified in, several different foods, such as alcoholic beverages, arabica coffees (Coffea arabica), coffee and coffee products, fruits, and robusta coffees (Coffea canephora). This could make 3-mercapto-3-methyl-1-butanol a potential biomarker for the consumption of these foods. 3-Mercapto-3-methyl-1-butanol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3-Mercapto-3-methyl-1-butanol.
Structure
Data?1677000307
Synonyms
ValueSource
3-Mercapto-3-methyl-butan-1-olChEBI
3-Mercapto-3-methylbutanolChEBI
3-Methyl-3-sulfanyl-1-butanolChEBI
3-Methyl-3-sulphanyl-1-butanolGenerator
3-mercapto-3-Methylbutan-1-olHMDB
3-Methyl-3-sulfanylbutan-1-olHMDB
3-Methyl-3-sulfanylbutanol-1-olHMDB
FEMA 3854HMDB
3-Methyl-3-sulphanylbutan-1-olGenerator
Chemical FormulaC5H12OS
Average Molecular Weight120.213
Monoisotopic Molecular Weight120.060885696
IUPAC Name3-methyl-3-sulfanylbutan-1-ol
Traditional Name3-mercapto-3-methylbutan-1-ol
CAS Registry Number34300-94-2
SMILES
CC(C)(S)CCO
InChI Identifier
InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
InChI KeyGBCGIJAYTBMFHI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point186.00 °C. @ 730.00 mm HgThe Good Scents Company Information System
Water Solubility10140 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.930 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015000
KNApSAcK IDNot Available
Chemspider ID454169
KEGG Compound IDNot Available
BioCyc IDCPD-21114
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520682
PDB IDNot Available
ChEBI ID156142
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1545891
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .