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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:12:47 UTC
Update Date2019-07-23 06:20:28 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-sulfanylbutan-1-ol or fema 3854, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Mercapto-3-methyl-1-butanol is a sweet, meat broth, and roasted tasting compound. Outside of the human body, 3-Mercapto-3-methyl-1-butanol has been detected, but not quantified in, a few different foods, such as alcoholic beverages, coffee and coffee products, and fruits. This could make 3-mercapto-3-methyl-1-butanol a potential biomarker for the consumption of these foods.
Structure
Data?1563862828
Synonyms
ValueSource
3-Mercapto-3-methyl-butan-1-olHMDB
3-Mercapto-3-methylbutan-1-olHMDB
3-Mercapto-3-methylbutanolHMDB
3-Methyl-3-sulfanyl-1-butanolHMDB
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
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.16 g/LALOGPS
logP1.36ALOGPS
logP0.59ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.97ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity34.6 m³·mol⁻¹ChemAxon
Polarizability13.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9100000000-35f9851813bd5b6c0cf3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9500000000-9ac3a5e01203ee5300f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-5900000000-795258b8b5f88bb27329Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fr2-9400000000-1719898115ac1f9fce4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-62dba77a6827af86e304Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-9700000000-32b08ee8f2ed460302e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9400000000-622c93cc077f20c59807Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-00ab08b1fb1f4aa5498cSpectrum
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 IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520682
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .