Back to Compounds

Showing Compound 4,5-Dimethyl-2-propyloxazole (FDB017022)

Record Information
Version1.0
Creation date2010-04-08 22:12:47 UTC
Update date2019-11-26 03:14:05 UTC
Primary IDFDB017022
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4,5-Dimethyl-2-propyloxazole
Description4,5-Dimethyl-2-propyloxazole 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. 4,5-Dimethyl-2-propyloxazole is a burnt and roasted tasting compound. 4,5-Dimethyl-2-propyloxazole 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 4,5-dimethyl-2-propyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,5-Dimethyl-2-propyloxazole.
CAS Number53833-32-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-N-Propyl-4,5-dimethyloxazoleHMDB
4,5-Dimethyl-2-propyl-1,3-oxazoleHMDB
4,5-Dimethyl-2-propyl-oxazoleHMDB
2-n-Propyl-4,5-dimethyloxazolebiospider
4,5-Dimethyl-2-propyloxazolebiospider
Oxazole, 4,5-dimethyl-2-propyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.23 g/LALOGPS
logP2.62ALOGPS
logP1.51ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)1.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.18 m³·mol⁻¹ChemAxon
Polarizability16.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H13NO
IUPAC name4,5-dimethyl-2-propyl-1,3-oxazole
InChI IdentifierInChI=1S/C8H13NO/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3
InChI KeySDRFPOFMNGISHT-UHFFFAOYSA-N
Isomeric SMILESCCCC1=NC(C)=C(C)O1
Average Molecular Weight139.1949
Monoisotopic Molecular Weight139.099714043
Classification
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
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.03%; H 9.41%; N 10.06%; O 11.49%DFC
Melting PointNot Available
Boiling PointBp 175-185°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
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
GC-MS4,5-Dimethyl-2-propyloxazole, non-derivatized, GC-MS Spectrumsplash10-03kc-8900000000-c97d1cefd5a9b3958d99Spectrum
GC-MS4,5-Dimethyl-2-propyloxazole, non-derivatized, GC-MS Spectrumsplash10-03kc-8900000000-c97d1cefd5a9b3958d99Spectrum
Predicted GC-MS4,5-Dimethyl-2-propyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0209-9700000000-44e1d9a320b151fa4a3cSpectrum
Predicted GC-MS4,5-Dimethyl-2-propyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-03fad7747227a52243cc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2900000000-513ef35eaf5e41ddc80d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-cde26506c633130f40012017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2900000000-5e2a722fad098fd3e4682017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000e-9400000000-6c1ff64123d7252130522017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-370bca8580a03e3fa9802017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3900000000-f6c3f547ad9f3c5d16be2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-9300000000-bd19e723b1de77cf7e0f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-379bf95c02817b38a6362021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-3900000000-25f47fbd171f8ffbe6bf2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9300000000-c66285439cc1e01b78fa2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02tc-9100000000-0d32792859ca6a5ea8942021-09-24View Spectrum
NMRNot Available
ChemSpider ID94452
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID104620
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37869
CRC / DFC (Dictionary of Food Compounds) IDKVP68-R:KVX20-L
EAFUS ID3198
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1490441
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
Flavours
FlavorCitations
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference