Record Information
Version1.0
Creation date2010-04-08 22:12:48 UTC
Update date2018-05-29 01:29:26 UTC
Primary IDFDB017036
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,4-Diethyl-5-propyloxazole
DescriptionConstituent of French fries and roasted peanut. 2,4-Diethyl-5-propyloxazole is found in nuts and potato.
CAS Number77311-03-6
Structure
Thumb
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.89ALOGPS
logP2.74ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)1.67ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.33 m³·mol⁻¹ChemAxon
Polarizability20.57 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H17NO
IUPAC name2,4-diethyl-5-propyl-1,3-oxazole
InChI IdentifierInChI=1S/C10H17NO/c1-4-7-9-8(5-2)11-10(6-3)12-9/h4-7H2,1-3H3
InChI KeyNEZWJGLSYGBROR-UHFFFAOYSA-N
Isomeric SMILESCCCC1=C(CC)N=C(CC)O1
Average Molecular Weight167.2481
Monoisotopic Molecular Weight167.131014171
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.81%; H 10.24%; N 8.37%; O 9.57%DFC
Melting PointNot Available
Boiling PointNot Available
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
Spectrum TypeDescriptionSplash Key
ChemSpider ID30777210
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID86003227
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37883
CRC / DFC (Dictionary of Food Compounds) IDKVP68-R:KVX34-S
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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