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Showing Compound 2,5-Dibutyl-4-methyloxazole (FDB017054)

Record Information
Version1.0
Creation date2010-04-08 22:12:48 UTC
Update date2019-11-26 03:14:08 UTC
Primary IDFDB017054
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,5-Dibutyl-4-methyloxazole
Description2,5-Dibutyl-4-methyloxazole 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. 2,5-Dibutyl-4-methyloxazole has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make 2,5-dibutyl-4-methyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,5-Dibutyl-4-methyloxazole.
CAS Number88300-08-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility0.044 g/LALOGPS
logP4.67ALOGPS
logP3.37ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)1.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity58.5 m³·mol⁻¹ChemAxon
Polarizability25.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H21NO
IUPAC name2,5-dibutyl-4-methyl-1,3-oxazole
InChI IdentifierInChI=1S/C12H21NO/c1-4-6-8-11-10(3)13-12(14-11)9-7-5-2/h4-9H2,1-3H3
InChI KeyGJYCWEFBUWYVBX-UHFFFAOYSA-N
Isomeric SMILESCCCCC1=NC(C)=C(CCCC)O1
Average Molecular Weight195.3012
Monoisotopic Molecular Weight195.162314299
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 73.80%; H 10.84%; N 7.17%; O 8.19%DFC
Melting PointNot Available
Boiling PointBp10 116-119°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
Predicted GC-MS2,5-Dibutyl-4-methyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fvi-4900000000-343d49f16503512553b2Spectrum
Predicted GC-MS2,5-Dibutyl-4-methyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2,5-Dibutyl-4-methyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-f4680601f07ab80db8f42016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-8900000000-c3c7d8234ba2a501302f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-d9ca65dcd67446778b662016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-748e258adf913c67379a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-2900000000-25ff0f84ef38f00d48722016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9600000000-0924651551a1e3e7b21f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-7656e1a7f93372378cd42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1900000000-93a749f7d2a67f7fef412021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0076-5900000000-8c72d24e3b56f14e1efc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-d6d3c6f22275aa4447c42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-2900000000-9fa73f41884a2baf3e5b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052g-9100000000-86a17139e1ef800b8e362021-09-23View Spectrum
NMRNot Available
ChemSpider ID30777215
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID71409403
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37898
CRC / DFC (Dictionary of Food Compounds) IDKVP68-R:KVY04-O
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