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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:08:14 UTC
Update Date2023-02-21 17:26:14 UTC
HMDB IDHMDB0037883
Secondary Accession Numbers
  • HMDB37883
Metabolite Identification
Common Name2,4-Diethyl-5-propyloxazole
Description2,4-Diethyl-5-propyloxazole 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. 2,4-Diethyl-5-propyloxazole has been detected, but not quantified in, nuts and potatos (Solanum tuberosum). This could make 2,4-diethyl-5-propyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Diethyl-5-propyloxazole.
Structure
Data?1677000374
SynonymsNot Available
Chemical FormulaC10H17NO
Average Molecular Weight167.2481
Monoisotopic Molecular Weight167.131014171
IUPAC Name2,4-diethyl-5-propyl-1,3-oxazole
Traditional Name2,4-diethyl-5-propyl-1,3-oxazole
CAS Registry Number77311-03-6
SMILES
CCCC1=C(CC)N=C(CC)O1
InChI Identifier
InChI=1S/C10H17NO/c1-4-7-9-8(5-2)11-10(6-3)12-9/h4-7H2,1-3H3
InChI KeyNEZWJGLSYGBROR-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.89ALOGPS
logP2.74ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)1.67ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.33 m³·mol⁻¹ChemAxon
Polarizability20.57 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.09231661259
DarkChem[M-H]-137.95831661259
DeepCCS[M+H]+143.89730932474
DeepCCS[M-H]-140.99430932474
DeepCCS[M-2H]-177.67330932474
DeepCCS[M+Na]+152.92130932474
AllCCS[M+H]+139.032859911
AllCCS[M+H-H2O]+134.732859911
AllCCS[M+NH4]+142.932859911
AllCCS[M+Na]+144.132859911
AllCCS[M-H]-143.032859911
AllCCS[M+Na-2H]-144.432859911
AllCCS[M+HCOO]-146.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-Diethyl-5-propyloxazoleCCCC1=C(CC)N=C(CC)O11433.7Standard polar33892256
2,4-Diethyl-5-propyloxazoleCCCC1=C(CC)N=C(CC)O11163.0Standard non polar33892256
2,4-Diethyl-5-propyloxazoleCCCC1=C(CC)N=C(CC)O11146.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Diethyl-5-propyloxazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f9i-4900000000-4ad140e6f06c3e1a56612017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Diethyl-5-propyloxazole 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 - 2,4-Diethyl-5-propyloxazole 10V, Positive-QTOFsplash10-014i-0900000000-59c83db52ddeee6b497b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propyloxazole 20V, Positive-QTOFsplash10-014i-6900000000-29c21ab11e7c08f5ab252016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propyloxazole 40V, Positive-QTOFsplash10-0006-9000000000-e4be88f43400de612bb02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propyloxazole 10V, Negative-QTOFsplash10-014i-0900000000-c8a392f3c43f493b4e142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propyloxazole 20V, Negative-QTOFsplash10-014i-3900000000-0acd07e1b4769bc101462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propyloxazole 40V, Negative-QTOFsplash10-0zfr-9600000000-f8b08cf40a47f3e6a7fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propyloxazole 10V, Positive-QTOFsplash10-014i-0900000000-f1ecb41cceaacca1a9bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propyloxazole 20V, Positive-QTOFsplash10-014l-3900000000-e5af117b91de3d160c172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propyloxazole 40V, Positive-QTOFsplash10-0006-9000000000-3b4f31b96435d881c7d42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propyloxazole 10V, Negative-QTOFsplash10-014i-1900000000-4198ed360a8ce9041e762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propyloxazole 20V, Negative-QTOFsplash10-01b9-3900000000-9e39c3cc6849ea4626962021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propyloxazole 40V, Negative-QTOFsplash10-06dm-9300000000-615893ff074b23e9db4c2021-09-23Wishart 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
  • Membrane
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 IDFDB017036
KNApSAcK IDNot Available
Chemspider ID30777210
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86003227
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1118341
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.. .