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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:34 UTC
Update Date2022-03-07 02:52:52 UTC
HMDB IDHMDB0031199
Secondary Accession Numbers
  • HMDB31199
Metabolite Identification
Common Name2,5-Dihydro-2,4,5-trimethyloxazole
Description2,5-Dihydro-2,4,5-trimethyloxazole belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds. 2,5-Dihydro-2,4,5-trimethyloxazole is a caramel, green, and musty tasting compound. 2,5-Dihydro-2,4,5-trimethyloxazole has been detected, but not quantified in, nuts. This could make 2,5-dihydro-2,4,5-trimethyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,5-Dihydro-2,4,5-trimethyloxazole.
Structure
Data?1563862094
Synonyms
ValueSource
2,4,5-Trimethyl-2,5-dihydrooxazoleHMDB
2,4,5-Trimethyl-3-oxazolineHMDB
2,4,5-Trimethyl-3-oxazoline, 8ciHMDB
2,4,5-Trimethyl-delta-3-oxazolineHMDB
2,5-dihydro-2,4,5-Trimethl-oxazoleHMDB
2,5-dihydro-2,4,5-Trimethyl-oxazoleHMDB
FEMA 3525HMDB
Chemical FormulaC6H11NO
Average Molecular Weight113.1576
Monoisotopic Molecular Weight113.084063979
IUPAC Name2,4,5-trimethyl-2,5-dihydro-1,3-oxazole
Traditional Name3-oxazoline, 2,4,5-trimethyl-
CAS Registry Number22694-96-8
SMILES
CC1OC(C)C(C)=N1
InChI Identifier
InChI=1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3
InChI KeyYFSGRMONVCFYTC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassOxazolines
Direct ParentOxazolines
Alternative Parents
Substituents
  • Oxazoline
  • Ketimine
  • Oxacycle
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point125.00 to 127.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.683 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.16 g/LALOGPS
logP0.54ALOGPS
logP0.91ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)2.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.78 m³·mol⁻¹ChemAxon
Polarizability12.72 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]+125.24731661259
DarkChem[M-H]-119.53731661259
DeepCCS[M+H]+126.79630932474
DeepCCS[M-H]-123.92530932474
DeepCCS[M-2H]-160.52930932474
DeepCCS[M+Na]+135.40230932474
AllCCS[M+H]+125.132859911
AllCCS[M+H-H2O]+120.432859911
AllCCS[M+NH4]+129.632859911
AllCCS[M+Na]+130.832859911
AllCCS[M-H]-124.732859911
AllCCS[M+Na-2H]-127.532859911
AllCCS[M+HCOO]-130.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Dihydro-2,4,5-trimethyloxazoleCC1OC(C)C(C)=N11116.1Standard polar33892256
2,5-Dihydro-2,4,5-trimethyloxazoleCC1OC(C)C(C)=N1759.7Standard non polar33892256
2,5-Dihydro-2,4,5-trimethyloxazoleCC1OC(C)C(C)=N1799.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydro-2,4,5-trimethyloxazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-18ea57e22dccc94baf0b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydro-2,4,5-trimethyloxazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydro-2,4,5-trimethyloxazole 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 - 2,5-Dihydro-2,4,5-trimethyloxazole 10V, Positive-QTOFsplash10-03di-2900000000-b5e01a3e58f4e654a6852016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethyloxazole 20V, Positive-QTOFsplash10-03di-6900000000-3f16324a7f9b1ecfc0602016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethyloxazole 40V, Positive-QTOFsplash10-0pb9-9000000000-13c01c05c2534e1063692016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethyloxazole 10V, Negative-QTOFsplash10-03di-0900000000-9ada6691af320522a61e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethyloxazole 20V, Negative-QTOFsplash10-03di-4900000000-36b5a2e411b35fb7090c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethyloxazole 40V, Negative-QTOFsplash10-00kf-9000000000-65c822f709c4dcb8b2812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethyloxazole 10V, Positive-QTOFsplash10-03k9-7900000000-791a04df27ac61761dd02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethyloxazole 20V, Positive-QTOFsplash10-05fu-9100000000-9b037f7bf22e5494120f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethyloxazole 40V, Positive-QTOFsplash10-0006-9000000000-b745aa03053145ac1de32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethyloxazole 10V, Negative-QTOFsplash10-01q9-9400000000-7b0896de8be2baef413e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethyloxazole 20V, Negative-QTOFsplash10-0006-9100000000-c94541b065241ea671af2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethyloxazole 40V, Negative-QTOFsplash10-0006-9000000000-6053bdef9684a7e6ea072021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB003220
KNApSAcK IDNot Available
Chemspider ID29208
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31492
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009461
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.. .