Record Information
Version1.0
Creation date2010-04-08 22:08:59 UTC
Update date2020-02-24 19:10:58 UTC
Primary IDFDB010144
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropyl propane thiosulfonate
DescriptionPropyl propane thiosulfonate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Propyl propane thiosulfonate is an alliaceous and roasted tasting compound. Propyl propane thiosulfonate has been detected, but not quantified in, garden onions (Allium cepa). This could make propyl propane thiosulfonate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Propyl propane thiosulfonate.
CAS Number1113-13-9
Structure
Thumb
Synonyms
SynonymSource
Propyl propane thiosulfonic acidGenerator
Propyl propane thiosulphonateGenerator
Propyl propane thiosulphonic acidGenerator
Dipropyl thiosulfonateHMDB
Propyl propanethiosulfonateHMDB
1,3-Dimethyl 2-(3-oxocyclohexyl)propanedioic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility9.77 g/LALOGPS
logP0.53ALOGPS
logP0.93ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)16.04ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area69.67 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity54.89 m³·mol⁻¹ChemAxon
Polarizability22.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H16O5
IUPAC name1,3-dimethyl 2-(3-oxocyclohexyl)propanedioate
InChI IdentifierInChI=1S/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3
InChI KeyXRRVFMYYAGGSJO-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)C(C1CCCC(=O)C1)C(=O)OC
Average Molecular Weight228.2417
Monoisotopic Molecular Weight228.099773622
Classification
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • 1,3-dicarbonyl compound
  • Dicarboxylic acid or derivatives
  • Methyl ester
  • Cyclic ketone
  • Ketone
  • Carboxylic acid ester
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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-MSPropyl propane thiosulfonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9710000000-b851f54033bb9f192ca6Spectrum
Predicted GC-MSPropyl propane thiosulfonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0490000000-f302dbe0149cd115f3d32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9650000000-9efa91298ca958e882cc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-f1abef33ee3301958b8a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0390000000-571c5d75bccb19aa75312017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00p0-0950000000-3e49ffbffe05d4e560b92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-3900000000-97aee02cdbb6e9c60de22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0490000000-6d8c83e120f55359afc52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-9630000000-9a71de85a2b3273ec5c12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-566668aea8ffd8d67ff92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0950000000-d08b630aa868e9ab60de2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-1920000000-09b0b1ba1cc8f67db0c62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0551-7930000000-7b0aff85643ba9f997e92021-09-22View Spectrum
NMRNot Available
ChemSpider ID318098
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID358296
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32496
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3234
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1593711
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
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alliaceous
  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