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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:32:06 UTC
Update Date2019-07-23 06:23:26 UTC
HMDB IDHMDB0037295
Secondary Accession Numbers
  • HMDB37295
Metabolite Identification
Common Name3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol
Description3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol, also known as fema 3509, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol is a burnt, fatty, and meaty tasting compound. 3--2-butanol is a flavour ingredient for roast meat, poultry, soups and baked goods.
Structure
Data?1563863006
Synonyms
ValueSource
3-((2-Mercapto-1-methylpropyl)thio)-2-butanolHMDB
a-Methyl-b-mercaptopropyl-a'-methyl-b'-hydroxypropyl sulfideHMDB
FEMA 3509HMDB
3-[(3-Sulphanylbutan-2-yl)sulphanyl]butan-2-olGenerator
Chemical FormulaC8H18OS2
Average Molecular Weight194.358
Monoisotopic Molecular Weight194.079906578
IUPAC Name3-[(3-sulfanylbutan-2-yl)sulfanyl]butan-2-ol
Traditional Name3-[(3-sulfanylbutan-2-yl)sulfanyl]butan-2-ol
CAS Registry Number54957-02-7
SMILES
CC(O)C(C)SC(C)C(C)S
InChI Identifier
InChI=1S/C8H18OS2/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3
InChI KeyPHLKBLKTWMSFGF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassAlcohols and polyols
Sub ClassSecondary alcohols
Direct ParentSecondary alcohols
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

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 Solubility0.16 g/LALOGPS
logP2.35ALOGPS
logP2.01ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.66 m³·mol⁻¹ChemAxon
Polarizability22.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-007a-9500000000-d98ee8776d1b993babcbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9410000000-bc54580dfb02723138f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00bj-4900000000-58c65fa6aca468adbb63Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0092-3900000000-06e1b7f5986a46217a3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9300000000-f51a49455fb1622049acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-2900000000-ed5664f0b8ebcc0c19c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9600000000-17095c978f0c673290eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9100000000-8b00859a11e162c61debSpectrum
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 IDFDB016314
KNApSAcK IDNot Available
Chemspider ID55927
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62090
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.. .