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Showing Compound 2-Ethyl-5-methyloxazole (FDB017011)

Record Information
Version1.0
Creation date2010-04-08 22:12:47 UTC
Update date2019-11-26 03:14:04 UTC
Primary IDFDB017011
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethyl-5-methyloxazole
Description2-Ethyl-5-methyloxazole belongs to the class of organic compounds known as 2,5-disubstituted oxazoles. 2,5-disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 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-5-methyloxazole has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-ethyl-5-methyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Ethyl-5-methyloxazole.
CAS Number42463-54-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility15 g/LALOGPS
logP1.47ALOGPS
logP0.94ChemAxon
logS-0.87ALOGPS
pKa (Strongest Basic)1.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.98 m³·mol⁻¹ChemAxon
Polarizability12.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H9NO
IUPAC name2-ethyl-5-methyl-1,3-oxazole
InChI IdentifierInChI=1S/C6H9NO/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3
InChI KeyADIDFXCLFPHHLE-UHFFFAOYSA-N
Isomeric SMILESCCC1=NC=C(C)O1
Average Molecular Weight111.1418
Monoisotopic Molecular Weight111.068413915
Classification
Description Belongs to the class of organic compounds known as 2,5-disubstituted oxazoles. 2,5-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 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 Parent2,5-disubstituted oxazoles
Alternative Parents
Substituents
  • 2,5-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
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 64.84%; H 8.16%; N 12.60%; O 14.40%DFC
Melting PointNot Available
Boiling PointNot Available
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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Ethyl-5-methyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dj-9300000000-9bc859d2b975e2ecfaadSpectrum
Predicted GC-MS2-Ethyl-5-methyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Ethyl-5-methyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-a57fd0a9d574ea578e252016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-5900000000-423d2ee6c5d095cd92d92016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-0a6a67ed59387ded6d2c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ik9-6900000000-463527ecca5533d4789c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02t9-9400000000-3bb3c0e1ee3d53463c562016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-368bbea9f1a3c2294f7b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-f2478833497381c378822021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0nmi-9300000000-95f181214e46b4a0b9bf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-95d48f0d58bc82e6b5632021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5900000000-dd8804d995c3c87db45c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-9300000000-72b3c6334248d67ced332021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0frf-9000000000-d59f204176962d5c4e8e2021-09-22View Spectrum
NMRNot Available
ChemSpider ID460510
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID528403
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37858
CRC / DFC (Dictionary of Food Compounds) IDKVP62-L:KVW99-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference