2,4-DIMETHYL-5-ACETYLTHIAZOLE (CHEM005395)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:01:42 UTC
Update Date2016-11-09 01:09:32 UTC
Accession NumberCHEM005395
Identification
Common Name2,4-DIMETHYL-5-ACETYLTHIAZOLE
ClassSmall Molecule
Description5-Acetyl-2,4-dimethylthiazole is a flavouring ingredient.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC7H9NOS
Average Molecular Mass155.217 g/mol
Monoisotopic Mass155.040 g/mol
CAS Registry Number38205-60-6
IUPAC Name1-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
Traditional Name1-(dimethyl-1,3-thiazol-5-yl)ethanone
SMILESCC(=O)C1=C(C)N=C(C)S1
InChI IdentifierInChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3
InChI KeyBLQOKWQUTLNKON-UHFFFAOYSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-8900000000-b5081d4c33feb5749a6eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-8900000000-b5081d4c33feb5749a6eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fu-6900000000-7446bb364608a5a41b2dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0900000000-ec5707a16e4511841424Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-43f9721bf782523cf986Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-6900000000-1e67714000444db6d827Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-00bd0ffce00b7b3e8e65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-437cb2efc4e93a994c1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-9400000000-95f049187db571181d05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-e187059cc071e9e4229cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9800000000-8333fbc21f9e6d60a300Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9100000000-6d9549978c039209807bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-ed1ef2ec5c8c2dcf3778Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ik9-5900000000-c8ca822b600ce6908fa9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-022c-9400000000-89d52c6a2eac34c50011Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0041484
FooDB IDFDB021449
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID454346
ChEBI IDNot Available
PubChem Compound ID520888
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.