Record Information
Version1.0
Creation date2010-04-08 22:12:47 UTC
Update date2019-11-26 03:14:05 UTC
Primary IDFDB017018
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. 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.
CAS Number53833-30-0
Structure
Thumb
Synonyms
SynonymSource
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
2-Ethyl-4,5-dimethyloxazolebiospider
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
Chemical FormulaC7H11NO
IUPAC name2-ethyl-4,5-dimethyl-1,3-oxazole
InChI IdentifierInChI=1S/C7H11NO/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3
InChI KeyLCYOFVYHDBWYSI-UHFFFAOYSA-N
Isomeric SMILESCCC1=NC(C)=C(C)O1
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

Industrial application:

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 150-152°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.48DFC
Refractive Indexn20D 1.4574DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-01r6-9600000000-1dec1c13983334178eefSpectrum
GC-MS2-Ethyl-4,5-dimethyloxazole, non-derivatized, GC-MS Spectrumsplash10-0706-9500000000-fb0d7c2217cb671cbeeaSpectrum
GC-MS2-Ethyl-4,5-dimethyloxazole, non-derivatized, GC-MS Spectrumsplash10-0706-9500000000-fb0d7c2217cb671cbeeaSpectrum
Predicted GC-MS2-Ethyl-4,5-dimethyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01t9-9600000000-38719fbd86e323cc4159Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-916eee99ba4e485eb38bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-6900000000-7a411f5abbe3146770dcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-92a3385d1157b866561dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-3900000000-57a0dc105551d2b1c1feSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0089-9300000000-8190f2b532708d169487Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-f5da892dd1038d150b7bSpectrum
NMR
TypeDescriptionView
ChemSpider ID55906
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62069
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37865
CRC / DFC (Dictionary of Food Compounds) IDKVP68-R:KVX16-O
EAFUS ID1173
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037371
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  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