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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:07:19 UTC
Update Date2019-07-23 06:25:00 UTC
HMDB IDHMDB0037865
Secondary Accession Numbers
  • HMDB37865
Metabolite Identification
Common Name2-Ethyl-4,5-dimethyloxazole
Description2-Ethyl-4,5-dimethyloxazole, also known as 4,5-dimethyl-2-ethyloxazole or fema 3672, belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 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. 2-Ethyl-4,5-dimethyloxazole is a moderately basic compound (based on its pKa). 2-Ethyl-4,5-dimethyloxazole is a creamy, earthy, and green tasting compound. Outside of the human body, 2-Ethyl-4,5-dimethyloxazole has been detected, but not quantified in, coffee and coffee products and potato. This could make 2-ethyl-4,5-dimethyloxazole a potential biomarker for the consumption of these foods.
Structure
Data?1563863100
Synonyms
ValueSource
2-Ethyl-4,5-dimethyl oxazoleHMDB
2-Ethyl-4,5-dimethyl-1,3-oxazoleHMDB
2-Ethyl-4,5-dimethyl-oxazoleHMDB
4,5-Dimethyl-2-ethyloxazoleHMDB
FEMA 3672HMDB
Chemical FormulaC7H11NO
Average Molecular Weight125.1683
Monoisotopic Molecular Weight125.084063979
IUPAC Name2-ethyl-4,5-dimethyl-1,3-oxazole
Traditional Name2-ethyl-4,5-dimethyl-1,3-oxazole
CAS Registry Number53833-30-0
SMILES
CCC1=NC(C)=C(C)O1
InChI Identifier
InChI=1S/C7H11NO/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3
InChI KeyLCYOFVYHDBWYSI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 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 Parent2,4,5-trisubstituted oxazoles
Alternative Parents
Substituents
  • 2,4,5-trisubstituted 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
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.89 g/LALOGPS
logP2.18ALOGPS
logP1.07ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)1.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.58 m³·mol⁻¹ChemAxon
Polarizability14.63 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0706-9500000000-fb0d7c2217cb671cbeeaSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0706-9500000000-fb0d7c2217cb671cbeeaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9600000000-38719fbd86e323cc4159Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-916eee99ba4e485eb38bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-6900000000-7a411f5abbe3146770dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-92a3385d1157b866561dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-3900000000-57a0dc105551d2b1c1feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0089-9300000000-8190f2b532708d169487Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-f5da892dd1038d150b7bSpectrum
MSMass Spectrum (Electron Ionization)splash10-01r6-9600000000-1dec1c13983334178eefSpectrum
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 IDFDB017018
KNApSAcK IDNot Available
Chemspider ID55906
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62069
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .