Record Information
Version1.0
Creation date2010-04-08 22:14:39 UTC
Update date2019-11-26 03:17:58 UTC
Primary IDFDB019880
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(Methylthio)acetone
Description(Methylthio)acetone, also known as 2-thia-4-pentanone or fema 3882, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol (Methylthio)acetone is an extremely weak basic (essentially neutral) compound (based on its pKa) (Methylthio)acetone is a melon tasting compound (Methylthio)acetone has been detected, but not quantified in, fats and oils and pulses. This could make (methylthio)acetone a potential biomarker for the consumption of these foods.
CAS Number14109-72-9
Structure
Thumb
Synonyms
SynonymSource
(Methylthio)acetone, 8ciHMDB
1-(Methylthio)-2-propanone, 9ciHMDB
1-Methylsulfanyl-propan-2-oneHMDB
1-Methylthio-2-propanoneHMDB
2-Thia-4-pentanoneHMDB
FEMA 3882HMDB
1-(Methylsulphanyl)propan-2-oneGenerator
(Methylthio)acetone, 8CIdb_source
1-(Methylthio)-2-propanone, 9CIdb_source
1-methylsulfanyl-propan-2-onebiospider
1-methylthio-2-propanonebiospider
Predicted Properties
PropertyValueSource
Water Solubility17.5 g/LALOGPS
logP1.08ALOGPS
logP0.72ChemAxon
logS-0.78ALOGPS
pKa (Strongest Acidic)18.72ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.67 m³·mol⁻¹ChemAxon
Polarizability11.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H8OS
IUPAC name1-(methylsulfanyl)propan-2-one
InChI IdentifierInChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3
InChI KeyUKFADLGENFFWHR-UHFFFAOYSA-N
Isomeric SMILESCSCC(C)=O
Average Molecular Weight104.171
Monoisotopic Molecular Weight104.029585568
Classification
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 45.68%; H 8.62%; O 15.21%; S 30.49%DFC
Melting PointNot Available
Boiling PointBp100 90-92°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.02DFC
Refractive Indexn25D 1.4713DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(Methylthio)acetone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-3fb343c17efc053fb305Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3900000000-e826a080fadc0338c008Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9800000000-1a01d2c0e8e73801c6e6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-290a872c21fcf19c8e52Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-4900000000-6a7ce073a600d1337247Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udl-9600000000-583dded472b4fb5d90aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-481d3747310c6378511dSpectrum
NMRNot Available
ChemSpider ID4936052
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6430713
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40170
CRC / DFC (Dictionary of Food Compounds) IDBZL41-R:MDY10-N
EAFUS ID2545
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1583911
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
melon
  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