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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:34 UTC
Update Date2019-07-23 06:08:14 UTC
HMDB IDHMDB0031199
Secondary Accession Numbers
  • HMDB31199
Metabolite Identification
Common Name2,5-Dihydro-2,4,5-trimethyloxazole
Description2,5-Dihydro-2,4,5-trimethyloxazole, also known as 2,4,5-trimethyl-3-oxazoline or fema 3525, 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 moderately basic compound (based on its pKa). 2,5-Dihydro-2,4,5-trimethyloxazole is a caramel, green, and musty tasting compound. Outside of the human body, 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.
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
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-18ea57e22dccc94baf0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-b5e01a3e58f4e654a685Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6900000000-3f16324a7f9b1ecfc060Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9000000000-13c01c05c2534e106369Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-9ada6691af320522a61eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-36b5a2e411b35fb7090cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-65c822f709c4dcb8b281Spectrum
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 ID
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.. .