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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:27 UTC
Update Date2021-09-14 15:45:13 UTC
HMDB IDHMDB0036180
Secondary Accession Numbers
  • HMDB36180
Metabolite Identification
Common Name3-Methyl-2-butanethiol
Description3-Methyl-2-butanethiol, also known as fema 3304, 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-Methyl-2-butanethiol is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methyl-2-butanethiol is a beefy, meaty, and repulsive tasting compound. Outside of the human body,. 3-Methyl-2-butanethiol is a flavouring enhancer for meat products. Formed from thermal degradation of 4-Hydroxy-2,5-dimethyl-3(2H)-furanone in the presence of a sulfur source. Present in cooked beef. It is also found in other animal foods.
Structure
Data?1563862833
Synonyms
ValueSource
1,2-Dimethylpropyl hydrosulfideHMDB
3-Methyl-2-butylthiolHMDB
3-Methylbutane-2-thiolHMDB
FEMA 3304HMDB
Chemical FormulaC5H12S
Average Molecular Weight104.214
Monoisotopic Molecular Weight104.065971074
IUPAC Name3-methylbutane-2-thiol
Traditional Name3-methylbutane-2-thiol
CAS Registry Number2084-18-6
SMILES
CC(C)C(C)S
InChI Identifier
InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3
InChI KeyBFLXFRNPNMTTAA-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
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

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 Solubility0.61 g/LALOGPS
logP2.56ALOGPS
logP2.29ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.5 m³·mol⁻¹ChemAxon
Polarizability12.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-024l-9000000000-a76489a10fcbe1e1f6802017-09-01View Spectrum
MSMass Spectrum (Electron Ionization)splash10-024l-9000000000-a76489a10fcbe1e1f6802021-09-05View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-6900000000-2b7a1e54d0cf5fb5d8df2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4900000000-7027a87fd118e43caff62015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059f-9000000000-f62e62ba3074971477e02015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxr-9800000000-0b55d9fa62b2a80c429c2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxr-6900000000-13e6166d6462c073c6522015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-9100000000-cc049c5c8da26d14fd3d2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9100000000-4d3382d4af43805178512021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9100000000-1319bd0fc9b1cc2697832021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-b3b12a4b725d1ec540702021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-0a4d8d3d934a27cd2d102021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-fbe9b24dd505d8953be22021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-942ac689538269d6ca7b2021-09-08View Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB015034
KNApSAcK IDNot Available
Chemspider ID453431
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519823
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
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.. .