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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:01 UTC
Update Date2023-02-21 17:22:53 UTC
HMDB IDHMDB0032970
Secondary Accession Numbers
  • HMDB32970
Metabolite Identification
Common Name4,5-Dimethyloxazole
Description4,5-Dimethyloxazole belongs to the class of organic compounds known as 4,5-disubstituted oxazoles. 4,5-disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. 4,5-Dimethyloxazole has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, nuts, and robusta coffees (Coffea canephora). This could make 4,5-dimethyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,5-Dimethyloxazole.
Structure
Thumb
Synonyms
ValueSource
4,5-Dimethyl-1,3-oxazoleHMDB
4,5-Dimethyl-oxazoleHMDB
5-Methyl-4-methyloxazoleHMDB
Chemical FormulaC5H7NO
Average Molecular Weight97.1152
Monoisotopic Molecular Weight97.052763851
IUPAC Name4,5-dimethyl-1,3-oxazole
Traditional Name4,5-dimethyl-1,3-oxazole
CAS Registry Number20662-83-3
SMILES
CC1=C(C)N=CO1
InChI Identifier
InChI=1S/C5H7NO/c1-4-5(2)7-3-6-4/h3H,1-2H3
InChI KeyYVORRVFKHZLJGZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4,5-disubstituted oxazoles. 4,5-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassOxazoles
Direct Parent4,5-disubstituted oxazoles
Alternative Parents
Substituents
  • 4,5-disubstituted 1,3-oxazole
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point117.00 to 118.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility9083 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.626 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010957
KNApSAcK IDNot Available
Chemspider ID28059
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound30214
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1118731
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .