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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:08:35 UTC
Update Date2023-02-21 17:26:15 UTC
HMDB IDHMDB0037890
Secondary Accession Numbers
  • HMDB37890
Metabolite Identification
Common Name4-Hexyl-2,5-dimethyloxazole
Description4-Hexyl-2,5-dimethyloxazole 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. Based on a literature review very few articles have been published on 4-Hexyl-2,5-dimethyloxazole.
Structure
Data?1677000375
SynonymsNot Available
Chemical FormulaC11H19NO
Average Molecular Weight181.2747
Monoisotopic Molecular Weight181.146664235
IUPAC Name4-hexyl-2,5-dimethyl-1,3-oxazole
Traditional Name4-hexyl-2,5-dimethyl-1,3-oxazole
CAS Registry Number20662-86-6
SMILES
CCCCCCC1=C(C)OC(C)=N1
InChI Identifier
InChI=1S/C11H19NO/c1-4-5-6-7-8-11-9(2)13-10(3)12-11/h4-8H2,1-3H3
InChI KeyHMYAUWMKFPILNN-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point244.00 to 245.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility11.28 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.748 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.061 g/LALOGPS
logP4.27ALOGPS
logP2.85ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)1.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.98 m³·mol⁻¹ChemAxon
Polarizability22.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.95331661259
DarkChem[M-H]-142.26731661259
DeepCCS[M+H]+155.3230932474
DeepCCS[M-H]-151.29930932474
DeepCCS[M-2H]-188.84730932474
DeepCCS[M+Na]+164.51130932474
AllCCS[M+H]+143.332859911
AllCCS[M+H-H2O]+139.232859911
AllCCS[M+NH4]+147.232859911
AllCCS[M+Na]+148.332859911
AllCCS[M-H]-148.832859911
AllCCS[M+Na-2H]-150.032859911
AllCCS[M+HCOO]-151.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hexyl-2,5-dimethyloxazoleCCCCCCC1=C(C)OC(C)=N11549.0Standard polar33892256
4-Hexyl-2,5-dimethyloxazoleCCCCCCC1=C(C)OC(C)=N11261.3Standard non polar33892256
4-Hexyl-2,5-dimethyloxazoleCCCCCCC1=C(C)OC(C)=N11296.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hexyl-2,5-dimethyloxazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-06vl-9700000000-4380659dc4eee91730412017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hexyl-2,5-dimethyloxazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 10V, Positive-QTOFsplash10-001i-0900000000-4a5e4f136249805a3c252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 20V, Positive-QTOFsplash10-001i-6900000000-907abc61af4f43ad82552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 40V, Positive-QTOFsplash10-052f-9000000000-a60f17cfa1c38fe94cd12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 10V, Negative-QTOFsplash10-001i-0900000000-5a3865b6e9545849f3d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 20V, Negative-QTOFsplash10-0019-1900000000-42209c0bcd7e52340e682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 40V, Negative-QTOFsplash10-0f6x-9200000000-da3371ff233a939a17ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 10V, Negative-QTOFsplash10-001i-0900000000-463dd04e6e84f6c7c33e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 20V, Negative-QTOFsplash10-001i-1900000000-9e42fa6b6dc1fd6db41f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 40V, Negative-QTOFsplash10-006x-9800000000-7cd3771b9673290199212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 10V, Positive-QTOFsplash10-001i-0900000000-58c3182457371b6872bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 20V, Positive-QTOFsplash10-0007-9300000000-329841a4ac44c1f32d432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 40V, Positive-QTOFsplash10-0006-9200000000-4da087f1b3b5b9864bc42021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017043
KNApSAcK IDNot Available
Chemspider ID498941
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound573845
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1117771
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .