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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:14:20 UTC
Update Date2019-07-23 06:27:56 UTC
HMDB IDHMDB0038889
Secondary Accession Numbers
  • HMDB38889
Metabolite Identification
Common Name2-Methyl-2-(methyldithio)propanal
Description2-Methyl-2-(methyldithio)propanal, also known as 2-(methyldithio)isobutyraldehyde or fema 3866, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. 2-Methyl-2-(methyldithio)propanal is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-2-(methyldithio)propanal is an aromatic, chocolate, and cocoa tasting compound. Outside of the human body,.
Structure
Data?1563863276
Synonyms
ValueSource
2-(Methyldithio)isobutyraldehydeHMDB
2-Methyl-2-(methyldithio)-propanalHMDB
2-Methyl-2-(methyldithio)propionaldehydeHMDB
alpha-(Methyldithio)isobutyraldehydeHMDB
FEMA 3866HMDB
2-Methyl-2-(methyldisulphanyl)propanalGenerator
Chemical FormulaC5H10OS2
Average Molecular Weight150.262
Monoisotopic Molecular Weight150.017306322
IUPAC Name2-methyl-2-(methyldisulfanyl)propanal
Traditional Name2-methyl-2-(methyldisulfanyl)propanal
CAS Registry Number67952-60-7
SMILES
CSSC(C)(C)C=O
InChI Identifier
InChI=1S/C5H10OS2/c1-5(2,4-6)8-7-3/h4H,1-3H3
InChI KeyVLBWEJJOETYCSE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

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 Solubility1.1 g/LALOGPS
logP1.83ALOGPS
logP1.59ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.43 m³·mol⁻¹ChemAxon
Polarizability15.58 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, Positivesplash10-00dl-9300000000-1dacffad19a41ee748e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-4b34ae74aac60ef3848aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fl0-9600000000-bfb404bd8d7d6787c020Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i3-9200000000-e7617c711ffc8648d980Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2900000000-f6f9d39db3799ab2dbb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udl-8900000000-ffe56a46df3453ec8434Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fri-9200000000-0aec456c0584abb6835cSpectrum
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
FoodDB IDFDB018351
KNApSAcK IDNot Available
Chemspider ID95668
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound106217
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.. .