Record Information
Version1.0
Creation date2010-04-08 22:12:16 UTC
Update date2018-05-29 18:28:36 UTC
Primary IDFDB016164
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Propanoylthiazole
Description2-Propanoylthiazole is a cysteine-derived Maillard product. It is found in cooked spinach leaves, and fats and oils. It can be used as a flavouring ingredient.
CAS Number43039-98-1
Structure
Thumb
Synonyms
SynonymSource
1-(2-Thiazolyl)-1-propanoneHMDB
1-(2-Thiazolyl)-1-propanone, 9ciHMDB
2-(1-Propanonyl)thiazoleHMDB
2-Propanoyl-thiazoleHMDB
2-Propionyl thiazoleHMDB
2-Propionyl-thiazoleHMDB
2-PropionylthiazolHMDB
2-PropionylthiazoleHMDB
2-Thiazolyl-1-propanoneHMDB
Ethyl 2-thiazolyl ketoneHMDB
FEMA 3611HMDB
Thiazole, 2-(1-oxopropyl)HMDB
1-(2-Thiazolyl)-1-propanone, 9CIdb_source
1-Propanone, 1-(2-thiazolyl)-biospider
2-(1-propanonyl)thiazolebiospider
2-propionylthiazolbiospider
2-thiazolyl-1-propanonebiospider
Thiazole, 2-propionyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility2.07 g/LALOGPS
logP1.05ALOGPS
logP1.27ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)14.4ChemAxon
pKa (Strongest Basic)0.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.77 m³·mol⁻¹ChemAxon
Polarizability14.25 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H7NOS
IUPAC name1-(1,3-thiazol-2-yl)propan-1-one
InChI IdentifierInChI=1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3
InChI KeyTYRAENAWSLPSLW-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)C1=NC=CS1
Average Molecular Weight141.191
Monoisotopic Molecular Weight141.024834541
Classification
Description belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 51.04%; H 5.00%; N 9.92%; O 11.33%; S 22.71%DFC
Melting PointNot Available
Boiling PointBp16 104-107°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 Indexn20D 1.5305DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06r6-9300000000-41eb56de223c311ced3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-c1845a0579506f7dceeeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1900000000-d9e072c79c2593b769b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-527bc23970be3b04a765View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-9f31e1ff2b46e9748af8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06sl-9600000000-ab151963163ee56e96e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9000000000-83b49233d6fb20ebf00bView in MoNA
ChemSpider ID58779
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID65288
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37168
CRC / DFC (Dictionary of Food Compounds) IDKOO53-H:KOO53-H
EAFUS ID3186
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037071
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
cereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bread
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
popcorn
  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