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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:07:22 UTC
Update Date2019-07-23 06:25:00 UTC
HMDB IDHMDB0037866
Secondary Accession Numbers
  • HMDB37866
Metabolite Identification
Common Name4-Ethyl-2,5-dimethyloxazole
Description4-Ethyl-2,5-dimethyloxazole is found in coffee and coffee products. 4-Ethyl-2,5-dimethyloxazole is a constituent of Arabica coffee aroma, French fries and yeast extract.
Structure
Data?1563863100
Synonyms
ValueSource
4-Ethyl-2,5-dimethyl-1,3-oxazoleHMDB
Chemical FormulaC7H11NO
Average Molecular Weight125.1683
Monoisotopic Molecular Weight125.084063979
IUPAC Name4-ethyl-2,5-dimethyl-1,3-oxazole
Traditional Name4-ethyl-2,5-dimethyl-1,3-oxazole
CAS Registry Number30408-61-8
SMILES
CCC1=C(C)OC(C)=N1
InChI Identifier
InChI=1S/C7H11NO/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3
InChI KeyYZZBROGKUWYQOL-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. These 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
  • 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

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 Solubility5.73 g/LALOGPS
logP2.18ALOGPS
logP1.07ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)1.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.58 m³·mol⁻¹ChemAxon
Polarizability14.55 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0403-9700000000-d92f185fefd535fec33eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0403-9700000000-d92f185fefd535fec33eJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9600000000-b1023bf18a4108ff45a8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-fe5c492405c11b1647f6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-6900000000-68612729affa1b090dd1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-1ec08f019b97e08a8b96JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-7900000000-4377b673a7c714e773ecJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0089-9300000000-3576db4743eb5b8ec815JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-9000000000-43c5046a9466f2b6efedJSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-0296-9400000000-9a62451f75daf05c71d9JSpectraViewer | MoNA
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
FoodDB IDFDB017019
KNApSAcK IDNot Available
Chemspider ID108582
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound121694
PDB IDNot Available
ChEBI IDNot Available
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.. .