Record Information
Version1.0
Creation date2010-04-08 22:12:48 UTC
Update date2019-11-27 17:32:36 UTC
Primary IDFDB017033
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Isobutyl-4,5-dimethyloxazole
Description4,5-Dimethyl-2-(2-methylpropyl)-1,3-oxazole, also known as 4,5-dimethyl-2-(2-methylpropyl)-1,3-oxazole or 4,5-dimethyl-2-(2-methylpropyl)-1,3-oxazole, 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-(2-methylpropyl)-1,3-oxazole is possibly soluble (in water) and a moderately basic compound (based on its pKa). 4,5-Dimethyl-2-(2-methylpropyl)-1,3-oxazole is a burnt and roasted. 4,5-Dimethyl-2-(2-methylpropyl)-1,3-oxazole has been detected, but not quantified in, potato. This could make 4,5-dimethyl-2-(2-methylpropyl)-1,3-oxazole a potential biomarker for the consumption of these foods.
CAS Number26131-91-9
Structure
Thumb
Synonyms
SynonymSource
2-Iso-butyl-4,5-dimethyloxazoleHMDB
2-Isobutyl-4,5-dimethyl-1,3-oxazoleHMDB
2-Isobutyl-4,5-dimethyloxazole, 8ciHMDB
4,5-Dimethyl-2-(2-methylpropyl)-oxazoleHMDB
4,5-Dimethyl-2-isobutyloxazoleHMDB
Oxazole, 4,5-dimethyl-2-isobutylHMDB
2-iso-Butyl-4,5-dimethyloxazolebiospider
2-Isobutyl-4,5-dimethyloxazole, 8CIdb_source
4,5-dimethyl-2-isobutyloxazolebiospider
Oxazole, 4,5-dimethyl-2-(2-methylpropyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.43 g/LALOGPS
logP3.1ALOGPS
logP1.8ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)1.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.73 m³·mol⁻¹ChemAxon
Polarizability18.5 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H15NO
IUPAC name4,5-dimethyl-2-(2-methylpropyl)-1,3-oxazole
InChI IdentifierInChI=1S/C9H15NO/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3
InChI KeySNRVAFQIIFPYDR-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC1=NC(C)=C(C)O1
Average Molecular Weight153.2215
Monoisotopic Molecular Weight153.115364107
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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.55%; H 9.87%; N 9.14%; O 10.44%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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-6900000000-44a7ebda9027de4ddda2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-6900000000-44a7ebda9027de4ddda2View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-9700000000-9b24b926761de7867e68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-ea704c6500356bbbe099View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-8900000000-0bf0f601062d24a0e9e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9000000000-782becae163f71203011View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-4cc02aaa8f88fac6c044View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0nmi-2900000000-84390fa12e028b3247a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-95e173a1a8dc611194aaView in MoNA
ChemSpider ID499137
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID574068
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37880
CRC / DFC (Dictionary of Food Compounds) IDKVP68-R:KVX31-P
EAFUS ID1866
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1584111
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
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  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