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Showing Compound 2-Methyl-2-(methyldithio)propanal (FDB018351)

Record Information
Version1.0
Creation date2010-04-08 22:13:39 UTC
Update date2015-07-21 06:27:15 UTC
Primary IDFDB018351
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-2-(methyldithio)propanal
Description2-Methyl-2-(methyldithio)propanal 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 aromatic, chocolate, and cocoa tasting compound. Based on a literature review very few articles have been published on 2-Methyl-2-(methyldithio)propanal.
CAS Number67952-60-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-(methyldithio)IsobutyraldehydeHMDB
2-Methyl-2-(methyldithio)-propanalHMDB
2-Methyl-2-(methyldithio)propionaldehydeHMDB
alpha-(methyldithio)IsobutyraldehydeHMDB
FEMA 3866HMDB
2-Methyl-2-(methyldisulphanyl)propanalGenerator
2-(Methyldithio)isobutyraldehydedb_source
Alpha-(methyldithio)isobutyraldehydebiospider
Propanal, 2-methyl-2-(methyldithio)-biospider
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
Chemical FormulaC5H10OS2
IUPAC name2-methyl-2-(methyldisulfanyl)propanal
InChI IdentifierInChI=1S/C5H10OS2/c1-5(2,4-6)8-7-3/h4H,1-3H3
InChI KeyVLBWEJJOETYCSE-UHFFFAOYSA-N
Isomeric SMILESCSSC(C)(C)C=O
Average Molecular Weight150.262
Monoisotopic Molecular Weight150.017306322
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 39.97%; H 6.71%; O 10.65%; S 42.68%DFC
Melting PointNot Available
Boiling PointBp1 46°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Methyl-2-(methyldithio)propanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9300000000-1dacffad19a41ee748e1Spectrum
Predicted GC-MS2-Methyl-2-(methyldithio)propanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-4b34ae74aac60ef3848a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fl0-9600000000-bfb404bd8d7d6787c0202016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i3-9200000000-e7617c711ffc8648d9802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2900000000-f6f9d39db3799ab2dbb32016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udl-8900000000-ffe56a46df3453ec84342016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fri-9200000000-0aec456c0584abb6835c2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-899154da54d05eaf48072021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-9a9febbd23347caf77d82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-1d58e6810a052e42af362021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zi0-4900000000-8839beb5f5528effdcb72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-aca2ed501876a30681c62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-9b8fa07ef6e6201939212021-09-24View Spectrum
NMRNot Available
ChemSpider ID95668
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID106217
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38889
CRC / DFC (Dictionary of Food Compounds) IDLJW01-G:LJW01-G
EAFUS ID2476
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID67952-60-7
GoodScent IDrw1131191
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
smoke
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fat
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
aromatic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dark
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chocolate
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference