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Showing Compound 2,4-Dimethyloxazole (FDB010955)

Record Information
Version1.0
Creation date2010-04-08 22:09:23 UTC
Update date2019-11-26 03:04:22 UTC
Primary IDFDB010955
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,4-Dimethyloxazole
Description2,4-Dimethyloxazole belongs to the class of organic compounds known as 2,4-disubstituted oxazoles. 2,4-disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 and 4 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-Dimethyloxazole has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2,4-dimethyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Dimethyloxazole.
CAS Number7208-05-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,4-Dimethyl-1,3-oxazoleHMDB
2,4-Dimethyl-oxazoleHMDB
Oxazole, 2,4-dimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility23.1 g/LALOGPS
logP1.12ALOGPS
logP0.17ChemAxon
logS-0.62ALOGPS
pKa (Strongest Basic)1.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.8 m³·mol⁻¹ChemAxon
Polarizability10.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H7NO
IUPAC name2,4-dimethyl-1,3-oxazole
InChI IdentifierInChI=1S/C5H7NO/c1-4-3-7-5(2)6-4/h3H,1-2H3
InChI KeyPSOZJOZKEVZLKZ-UHFFFAOYSA-N
Isomeric SMILESCC1=NC(C)=CO1
Average Molecular Weight97.1152
Monoisotopic Molecular Weight97.052763851
Classification
Description Belongs to the class of organic compounds known as 2,4-disubstituted oxazoles. 2,4-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 and 4 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-disubstituted oxazoles
Alternative Parents
Substituents
  • 2,4-disubstituted 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
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 61.84%; H 7.26%; N 14.42%; O 16.47%DFC
Melting PointNot Available
Boiling PointBp 108°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa 2.86 (20°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,4-Dimethyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9000000000-748b773bcdad5a4c48f8Spectrum
Predicted GC-MS2,4-Dimethyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2,4-Dimethyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-4fb0c1691b8aee5ddc242016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-5c7c71992d0588501cc52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6455d5e0e6e34647721f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-71a26005bc3e4fb477b62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-e977e468b89a667a69752016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-e89941322a53bab551092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-683d863668f6819091412021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-37cb9ab5e5f86c57e9052021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-21c3a6893e540f03370c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-70b2b937f13653a567fd2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053f-9000000000-7b7428a0038cfcb0dba62021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-243fe906f68b2bb22e472021-09-25View Spectrum
NMRNot Available
ChemSpider ID122556
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID138961
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32968
CRC / DFC (Dictionary of Food Compounds) IDFWT54-I:FWT54-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference