Record Information
Version1.0
Creation date2010-04-08 22:15:42 UTC
Update date2015-07-21 06:53:12 UTC
Primary IDFDB021449
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Acetyl-2,4-dimethylthiazole
Description5-Acetyl-2,4-dimethylthiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 5-Acetyl-2,4-dimethylthiazole is a boiled meat, meaty, and nutty tasting compound. Based on a literature review very few articles have been published on 5-Acetyl-2,4-dimethylthiazole.
CAS Number38205-60-6
Structure
Thumb
Synonyms
SynonymSource
1-(2,4-Dimethyl-1,3-thiazol-5-yl)ethanoneHMDB
1-(2,4-Dimethyl-5-thiazolyl)-ethanoneHMDB
1-(2,4-Dimethyl-5-thiazolyl)ethanoneHMDB
1-(2,4-Dimethyl-5-thiazolyl)ethanone, 9ciHMDB
1-(2,4-Dimethylthiazol-5-yl)ethan-1-oneHMDB
2,4-Dimethyl-5-acetylthiazoleHMDB
2,4-Dimethyl-5-thiazolyl methyl ketoneHMDB
2,4-Dimethyl-5-thiazoyl methyl ketoneHMDB
5-Acetyl-2,4-dimethyltriazoleHMDB
FEMA 3267HMDB
Ketone, 2,4-dimethyl-5-thiazolyl methylHMDB
Thiazole, 5-acetyl-2,4-dimethylHMDB
1-(2,4-Dimethyl-5-thiazolyl)ethanone, 9CIdb_source
Ethanone, 1-(2,4-dimethyl-5-thiazolyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.1 g/LALOGPS
logP1.57ALOGPS
logP0.58ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)14.88ChemAxon
pKa (Strongest Basic)1.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.49 m³·mol⁻¹ChemAxon
Polarizability16.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H9NOS
IUPAC name1-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
InChI IdentifierInChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3
InChI KeyBLQOKWQUTLNKON-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=C(C)N=C(C)S1
Average Molecular Weight155.217
Monoisotopic Molecular Weight155.040484605
Classification
Description Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4,5-trisubstituted thiazoles
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Aryl ketone
  • 2,4,5-trisubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Ketone
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

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 54.17%; H 5.84%; N 9.02%; O 10.31%; S 20.66%DFC
Melting PointNot Available
Boiling PointBp 228-230°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 1.5436DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS5-Acetyl-2,4-dimethylthiazole, non-derivatized, GC-MS Spectrumsplash10-0006-8900000000-b5081d4c33feb5749a6eSpectrum
GC-MS5-Acetyl-2,4-dimethylthiazole, non-derivatized, GC-MS Spectrumsplash10-0006-8900000000-b5081d4c33feb5749a6eSpectrum
Predicted GC-MS5-Acetyl-2,4-dimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-08fu-6900000000-7446bb364608a5a41b2dSpectrum
Predicted GC-MS5-Acetyl-2,4-dimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0900000000-ec5707a16e45118414242016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-43f9721bf782523cf9862016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-6900000000-1e67714000444db6d8272016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-00bd0ffce00b7b3e8e652016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-437cb2efc4e93a994c1b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-9400000000-95f049187db571181d052016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-e187059cc071e9e4229c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9800000000-8333fbc21f9e6d60a3002021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9100000000-6d9549978c039209807b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-ed1ef2ec5c8c2dcf37782021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ik9-5900000000-c8ca822b600ce6908fa92021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-022c-9400000000-89d52c6a2eac34c500112021-09-25View Spectrum
NMRNot Available
ChemSpider ID454346
ChEMBL IDCHEMBL3185257
KEGG Compound IDNot Available
Pubchem Compound ID520888
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41484
CRC / DFC (Dictionary of Food Compounds) IDNWD54-Q:NWD54-Q
EAFUS ID961
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1019801
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
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous
  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.
boiled meat
  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