Record Information
Version1.0
Creation date2010-04-08 22:05:42 UTC
Update date2015-07-20 21:52:00 UTC
Primary IDFDB003211
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameS-Methyl butanethioate
DescriptionFlavouring agent
CAS Number2432-51-1
Structure
Thumb
Synonyms
SynonymSource
S-Methyl butanethioic acidGenerator
Butanethioic acid, S-methyl esterHMDB
Butyric acid, thio-, S-methyl esterHMDB
FEMA 3310HMDB
Methane N-thiolbutyrateHMDB
Methanethiol butyrateHMDB
Methanethiol N-butyrateHMDB
Methyl thiobutanoateHMDB
Methyl thiobutyrateHMDB
Methyl thiolbutyrateHMDB
S-Methyl thiobutanoateHMDB
S-Methyl thiobutyrateHMDB
1-(Methylsulphanyl)butan-1-oneGenerator
Butanethioic acid, s-methyl esterbiospider
Butyric acid, thio-, s-methyl esterbiospider
Methane n-thiolbutyratebiospider
Methanethiol n-butyratebiospider
S-Methyl butanethioatedb_source
S-methyl thiobutanoatebiospider
S-methyl thiobutyratebiospider
Predicted Properties
PropertyValueSource
Water Solubility7.07 g/LALOGPS
logP1.62ALOGPS
logP1.82ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.94 m³·mol⁻¹ChemAxon
Polarizability13.01 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H10OS
IUPAC name1-(methylsulfanyl)butan-1-one
InChI IdentifierInChI=1S/C5H10OS/c1-3-4-5(6)7-2/h3-4H2,1-2H3
InChI KeyGRLJIIJNZJVMGP-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)SC
Average Molecular Weight118.197
Monoisotopic Molecular Weight118.045235632
Classification
Description belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentFatty acyl thioesters
Alternative Parents
Substituents
  • Fatty acyl thioester
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 50.81%; H 8.53%; O 13.54%; S 27.13%DFC
Melting PointNot Available
Boiling PointBp757 142-142.5°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 Indexn25D 1.4595DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ba-9100000000-0a3ecb7a35c92be4a1daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2900000000-370a55f711ad5240bb1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v4i-9700000000-fafa871eec81a38025a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-e0d1479e56febc98b952View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-9700000000-fd20089f110a6fb016f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-9000000000-468c9af2b8450ec0c374View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-5fc52e0656e3a10154aeView in MoNA
ChemSpider ID56225
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62444
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31191
CRC / DFC (Dictionary of Food Compounds) IDCTB74-A:CTB75-B
EAFUS ID2524
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035781
SuperScent ID62444
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
animal
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sulfury
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cheese
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
putrid
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cabbage
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  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