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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:08:03 UTC
Update Date2023-02-21 17:26:13 UTC
HMDB IDHMDB0037880
Secondary Accession Numbers
  • HMDB37880
Metabolite Identification
Common Name2-Isobutyl-4,5-dimethyloxazole
Description2-Isobutyl-4,5-dimethyloxazole 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-Isobutyl-4,5-dimethyloxazole is a burnt and roasted tasting compound. 2-Isobutyl-4,5-dimethyloxazole has been detected, but not quantified in, potatos (Solanum tuberosum). This could make 2-isobutyl-4,5-dimethyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Isobutyl-4,5-dimethyloxazole.
Structure
Data?1677000373
Synonyms
ValueSource
2-iso-Butyl-4,5-dimethyloxazoleHMDB
2-Isobutyl-4,5-dimethyl-1,3-oxazoleHMDB
2-Isobutyl-4,5-dimethyloxazole, 8ciHMDB
4,5-Dimethyl-2-(2-methylpropyl)-oxazoleHMDB
4,5-Dimethyl-2-isobutyloxazoleHMDB
Oxazole, 4,5-dimethyl-2-isobutylHMDB
Chemical FormulaC9H15NO
Average Molecular Weight153.2215
Monoisotopic Molecular Weight153.115364107
IUPAC Name4,5-dimethyl-2-(2-methylpropyl)-1,3-oxazole
Traditional Name4,5-dimethyl-2-(2-methylpropyl)-1,3-oxazole
CAS Registry Number26131-91-9
SMILES
CC(C)CC1=NC(C)=C(C)O1
InChI Identifier
InChI=1S/C9H15NO/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3
InChI KeySNRVAFQIIFPYDR-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 effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point227.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility121.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.501 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.43 g/LALOGPS
logP3.1ALOGPS
logP1.8ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)1.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.73 m³·mol⁻¹ChemAxon
Polarizability18.5 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]+134.72531661259
DarkChem[M-H]-133.83931661259
DeepCCS[M+H]+145.51930932474
DeepCCS[M-H]-142.60430932474
DeepCCS[M-2H]-179.32830932474
DeepCCS[M+Na]+154.68230932474
AllCCS[M+H]+132.932859911
AllCCS[M+H-H2O]+128.632859911
AllCCS[M+NH4]+136.932859911
AllCCS[M+Na]+138.032859911
AllCCS[M-H]-135.532859911
AllCCS[M+Na-2H]-137.132859911
AllCCS[M+HCOO]-139.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Isobutyl-4,5-dimethyloxazoleCC(C)CC1=NC(C)=C(C)O11295.0Standard polar33892256
2-Isobutyl-4,5-dimethyloxazoleCC(C)CC1=NC(C)=C(C)O11044.3Standard non polar33892256
2-Isobutyl-4,5-dimethyloxazoleCC(C)CC1=NC(C)=C(C)O11051.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Isobutyl-4,5-dimethyloxazole EI-B (Non-derivatized)splash10-03di-6900000000-44a7ebda9027de4ddda22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Isobutyl-4,5-dimethyloxazole EI-B (Non-derivatized)splash10-03di-6900000000-44a7ebda9027de4ddda22018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Isobutyl-4,5-dimethyloxazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-9700000000-9b24b926761de7867e682017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Isobutyl-4,5-dimethyloxazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Isobutyl-4,5-dimethyloxazole 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-Isobutyl-4,5-dimethyloxazole 10V, Positive-QTOFsplash10-0udi-0900000000-ea704c6500356bbbe0992017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isobutyl-4,5-dimethyloxazole 20V, Positive-QTOFsplash10-0udi-8900000000-0bf0f601062d24a0e9e02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isobutyl-4,5-dimethyloxazole 40V, Positive-QTOFsplash10-0pb9-9000000000-782becae163f712030112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isobutyl-4,5-dimethyloxazole 10V, Negative-QTOFsplash10-0udi-2900000000-4cc02aaa8f88fac6c0442017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isobutyl-4,5-dimethyloxazole 20V, Negative-QTOFsplash10-0nmi-2900000000-84390fa12e028b3247a82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isobutyl-4,5-dimethyloxazole 40V, Negative-QTOFsplash10-0006-9000000000-95e173a1a8dc611194aa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isobutyl-4,5-dimethyloxazole 10V, Positive-QTOFsplash10-0udi-3900000000-0c8eeeb6347e6473d2a12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isobutyl-4,5-dimethyloxazole 20V, Positive-QTOFsplash10-08fr-9600000000-59bca40f2e1e2142a5892021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isobutyl-4,5-dimethyloxazole 40V, Positive-QTOFsplash10-066r-9000000000-7d701fbd675190a9c8682021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isobutyl-4,5-dimethyloxazole 10V, Negative-QTOFsplash10-0udi-0900000000-b2ed86f1c5b38edbfb882021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isobutyl-4,5-dimethyloxazole 20V, Negative-QTOFsplash10-0udi-6900000000-261d1505c7bb25ab16da2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isobutyl-4,5-dimethyloxazole 40V, Negative-QTOFsplash10-02tc-9000000000-d733a67f1f985359d31d2021-09-25Wishart 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 IDFDB017033
KNApSAcK IDNot Available
Chemspider ID499137
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound574068
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1584111
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.. .