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Showing Compound 4-Ethyl-2,5-dimethyloxazole (FDB017019)

Record Information
Version1.0
Creation date2010-04-08 22:12:47 UTC
Update date2019-11-27 17:32:34 UTC
Primary IDFDB017019
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Ethyl-2,5-dimethyloxazole
Description4-Ethyl-2,5-dimethyloxazole 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. 4-Ethyl-2,5-dimethyloxazole is a moderately basic compound (based on its pKa). 4-Ethyl-2,5-dimethyloxazole is a burnt and roasted tasting compound. 4-Ethyl-2,5-dimethyloxazole has been detected, but not quantified in, coffee and coffee products and potato. This could make 4-ethyl-2,5-dimethyloxazole a potential biomarker for the consumption of these foods.
CAS Number30408-61-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
4-Ethyl-2,5-dimethyl-1,3-oxazoleHMDB
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
Chemical FormulaC7H11NO
IUPAC name4-ethyl-2,5-dimethyl-1,3-oxazole
InChI IdentifierInChI=1S/C7H11NO/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3
InChI KeyYZZBROGKUWYQOL-UHFFFAOYSA-N
Isomeric SMILESCCC1=C(C)OC(C)=N1
Average Molecular Weight125.1683
Monoisotopic Molecular Weight125.084063979
Classification
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

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.17%; H 8.86%; N 11.19%; O 12.78%DFC
Melting PointNot Available
Boiling PointBp 148-150°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 Indexn24D 1.4442DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0403-9700000000-d92f185fefd535fec33eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0403-9700000000-d92f185fefd535fec33eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9600000000-b1023bf18a4108ff45a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-fe5c492405c11b1647f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-6900000000-68612729affa1b090dd1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-1ec08f019b97e08a8b96View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-7900000000-4377b673a7c714e773ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0089-9300000000-3576db4743eb5b8ec815View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-9000000000-43c5046a9466f2b6efedView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0296-9400000000-9a62451f75daf05c71d9View in MoNA
ChemSpider ID108582
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID121694
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37866
CRC / DFC (Dictionary of Food Compounds) IDKVP68-R:KVX17-P
EAFUS ID981
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1583271
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
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  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