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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:15:11 UTC
Update Date2019-07-23 06:20:35 UTC
HMDB IDHMDB0036194
Secondary Accession Numbers
  • HMDB36194
Metabolite Identification
Common Name4-Methoxy-2-methyl-2-butanethiol
Description4-Methoxy-2-methyl-2-butanethiol belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. 4-Methoxy-2-methyl-2-butanethiol is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Methoxy-2-methyl-2-butanethiol is a black currant, cat, and catty tasting compound. Outside of the human body, 4-methoxy-2-methyl-2-butanethiol has been detected, but not quantified in, a few different foods, such as fats and oils, fruits, and tea. This could make 4-methoxy-2-methyl-2-butanethiol a potential biomarker for the consumption of these foods.
Structure
Data?1563862835
Synonyms
ValueSource
4-Methoxy-2-methyl-2-butanethiol, 9ciHMDB
4-Methoxy-2-methyl-2-mercaptobutaneHMDB
4-Methoxy-2-methylbutanethiol-2HMDB
Chemical FormulaC6H14OS
Average Molecular Weight134.24
Monoisotopic Molecular Weight134.07653576
IUPAC Name4-methoxy-2-methylbutane-2-thiol
Traditional Name4-methoxy-2-methylbutane-2-thiol
CAS Registry Number94087-83-9
SMILES
COCCC(C)(C)S
InChI Identifier
InChI=1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3
InChI KeyXVHGKKGBUDMTIQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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 Solubility0.75 g/LALOGPS
logP2.15ALOGPS
logP1.24ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.97ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity39.35 m³·mol⁻¹ChemAxon
Polarizability15.76 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, Positivesplash10-004j-9200000000-eb06bf94941d1eab2d4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-1900000000-c1138931f14d4b7b40eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0iki-9400000000-6a9d46cccd9cb867fe07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-f870221aa77b8caf26d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-6900000000-b7ddf5e7409af80db4f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-8900000000-d9643b4e6ffd202cd56bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-c7c0b8a099d919add524Spectrum
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 IDFDB015049
KNApSAcK IDNot Available
Chemspider ID458729
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCat pheromone
METLIN IDNot Available
PubChem Compound526195
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .