Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:08:20 UTC
Update Date2023-02-21 17:26:14 UTC
HMDB IDHMDB0037885
Secondary Accession Numbers
  • HMDB37885
Metabolite Identification
Common Name5-Butyl-4-ethyl-2-methyloxazole
Description5-Butyl-4-ethyl-2-methyloxazole 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. 5-Butyl-4-ethyl-2-methyloxazole has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make 5-butyl-4-ethyl-2-methyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Butyl-4-ethyl-2-methyloxazole.
Structure
Data?1677000374
SynonymsNot Available
Chemical FormulaC10H17NO
Average Molecular Weight167.2481
Monoisotopic Molecular Weight167.131014171
IUPAC Name5-butyl-4-ethyl-2-methyl-1,3-oxazole
Traditional Name5-butyl-4-ethyl-2-methyl-1,3-oxazole
CAS Registry Number84027-98-5
SMILES
CCCCC1=C(CC)N=C(C)O1
InChI Identifier
InChI=1S/C10H17NO/c1-4-6-7-10-9(5-2)11-8(3)12-10/h4-7H2,1-3H3
InChI KeyPKLKOVRXISCXGF-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 Solubility34.57 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.86ALOGPS
logP2.48ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)1.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.3 m³·mol⁻¹ChemAxon
Polarizability20.6 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]+137.15931661259
DarkChem[M-H]-138.41831661259
DeepCCS[M+H]+145.46430932474
DeepCCS[M-H]-142.0530932474
DeepCCS[M-2H]-179.2530932474
DeepCCS[M+Na]+154.68230932474
AllCCS[M+H]+138.332859911
AllCCS[M+H-H2O]+134.032859911
AllCCS[M+NH4]+142.432859911
AllCCS[M+Na]+143.532859911
AllCCS[M-H]-143.232859911
AllCCS[M+Na-2H]-144.632859911
AllCCS[M+HCOO]-146.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Butyl-4-ethyl-2-methyloxazoleCCCCC1=C(CC)N=C(C)O11434.2Standard polar33892256
5-Butyl-4-ethyl-2-methyloxazoleCCCCC1=C(CC)N=C(C)O11161.5Standard non polar33892256
5-Butyl-4-ethyl-2-methyloxazoleCCCCC1=C(CC)N=C(C)O11160.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Butyl-4-ethyl-2-methyloxazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-7900000000-8eb387c6576eb74c336b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Butyl-4-ethyl-2-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-Butyl-4-ethyl-2-methyloxazole 10V, Positive-QTOFsplash10-014i-0900000000-33888977b29150ed3def2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethyl-2-methyloxazole 20V, Positive-QTOFsplash10-014l-5900000000-53be5a625f9b8c506a0a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethyl-2-methyloxazole 40V, Positive-QTOFsplash10-052f-9100000000-be83054ecb88fa8ca2862016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethyl-2-methyloxazole 10V, Negative-QTOFsplash10-014i-0900000000-b8222b5ababf9e249b822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethyl-2-methyloxazole 20V, Negative-QTOFsplash10-00lr-9600000000-9d6cd4ea8edc28c9f41d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethyl-2-methyloxazole 40V, Negative-QTOFsplash10-0f6x-9100000000-68249a1aa24ad274a38e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethyl-2-methyloxazole 10V, Negative-QTOFsplash10-014i-0900000000-71a861186ef7b17382682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethyl-2-methyloxazole 20V, Negative-QTOFsplash10-014i-2900000000-8572af3f3ed436e6d81e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethyl-2-methyloxazole 40V, Negative-QTOFsplash10-0006-9400000000-2952b031607143dd4ead2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethyl-2-methyloxazole 10V, Positive-QTOFsplash10-014i-0900000000-813fe9fbfcaf4895a9fa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethyl-2-methyloxazole 20V, Positive-QTOFsplash10-0axv-6900000000-bdb92cee16fbdcba39f42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethyl-2-methyloxazole 40V, Positive-QTOFsplash10-052f-9200000000-e424b8c594e6d7e5f3112021-09-24Wishart 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
  • 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 IDFDB017038
KNApSAcK IDNot Available
Chemspider ID30777211
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71414755
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1117811
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.. .