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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:07:13 UTC
Update Date2023-02-21 17:26:08 UTC
HMDB IDHMDB0037863
Secondary Accession Numbers
  • HMDB37863
Metabolite Identification
Common Name5-Ethyl-4-methyloxazole
Description5-Ethyl-4-methyloxazole belongs to the class of organic compounds known as 4,5-disubstituted oxazoles. 4,5-disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 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. 5-Ethyl-4-methyloxazole has been detected, but not quantified in, several different foods, such as mushrooms, common mushrooms (Agaricus bisporus), oyster mushrooms (Pleurotus ostreatus), coffee and coffee products, and arabica coffees (Coffea arabica). This could make 5-ethyl-4-methyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Ethyl-4-methyloxazole.
Structure
Data?1677000368
Synonyms
ValueSource
5-Ethyl-4-methyl-oxazoleHMDB
Chemical FormulaC6H9NO
Average Molecular Weight111.1418
Monoisotopic Molecular Weight111.068413915
IUPAC Name5-ethyl-4-methyl-1,3-oxazole
Traditional Name5-ethyl-4-methyl-1,3-oxazole
CAS Registry Number29584-92-7
SMILES
CCC1=C(C)N=CO1
InChI Identifier
InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3
InChI KeyZLLASJMIAQWDJH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4,5-disubstituted oxazoles. 4,5-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 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 Parent4,5-disubstituted oxazoles
Alternative Parents
Substituents
  • 4,5-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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point142.00 to 143.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility3128 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.135 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.3 g/LALOGPS
logP1.55ALOGPS
logP0.77ChemAxon
logS-0.89ALOGPS
pKa (Strongest Basic)1.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.03 m³·mol⁻¹ChemAxon
Polarizability12.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+120.58131661259
DarkChem[M-H]-118.01431661259
DeepCCS[M+H]+129.01730932474
DeepCCS[M-H]-126.97930932474
DeepCCS[M-2H]-162.88230932474
DeepCCS[M+Na]+137.56730932474
AllCCS[M+H]+122.032859911
AllCCS[M+H-H2O]+117.032859911
AllCCS[M+NH4]+126.632859911
AllCCS[M+Na]+127.932859911
AllCCS[M-H]-123.032859911
AllCCS[M+Na-2H]-125.632859911
AllCCS[M+HCOO]-128.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Ethyl-4-methyloxazoleCCC1=C(C)N=CO11191.9Standard polar33892256
5-Ethyl-4-methyloxazoleCCC1=C(C)N=CO1845.2Standard non polar33892256
5-Ethyl-4-methyloxazoleCCC1=C(C)N=CO1844.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethyl-4-methyloxazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-03ed-9200000000-c3f56a48522350534ca32016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethyl-4-methyloxazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyloxazole 10V, Positive-QTOFsplash10-03di-0900000000-8646ff97ff4b084f814f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyloxazole 20V, Positive-QTOFsplash10-03di-6900000000-dcdeba528c83287a3e5f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyloxazole 40V, Positive-QTOFsplash10-014i-9000000000-fdf3f935f37f46e9e2472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyloxazole 10V, Negative-QTOFsplash10-03di-1900000000-618bf0d387db32550dc82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyloxazole 20V, Negative-QTOFsplash10-0w29-9300000000-12e5aa8a8e24ecd9ed7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyloxazole 40V, Negative-QTOFsplash10-0006-9000000000-c419db5e3f1e1d3a2f922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyloxazole 10V, Negative-QTOFsplash10-03di-1900000000-fdc3a97ee04edec838252021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyloxazole 20V, Negative-QTOFsplash10-01ox-9500000000-6121ffeaace6e61745fb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyloxazole 40V, Negative-QTOFsplash10-0f6x-9000000000-0c1ad6011a4ab225c9152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyloxazole 10V, Positive-QTOFsplash10-03di-4900000000-f9816850f684fecb12682021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyloxazole 20V, Positive-QTOFsplash10-02a6-9100000000-1072d2625fc51491e8f62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyloxazole 40V, Positive-QTOFsplash10-000f-9000000000-1bb5fff786c25843a1a12021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB017016
KNApSAcK IDNot Available
Chemspider ID179594
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound207286
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1531811
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.. .