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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:27 UTC
Update Date2023-02-21 17:25:10 UTC
HMDB IDHMDB0036180
Secondary Accession Numbers
  • HMDB36180
Metabolite Identification
Common Name3-Methyl-2-butanethiol
Description3-Methyl-2-butanethiol 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 a beefy, meaty, and repulsive tasting compound. Based on a literature review a significant number of articles have been published on 3-Methyl-2-butanethiol.
Structure
Thumb
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point117.00 to 118.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility692.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.658 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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
Good Scents IDrw1032251
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.. .