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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:07:48 UTC

Update Date

2023-02-21 17:26:12 UTC

HMDB ID

HMDB0037875

Secondary Accession Numbers

HMDB37875

Metabolite Identification

Common Name

2-Butyl-4,5-dimethyloxazole

Description

2-Butyl-4,5-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. 2-Butyl-4,5-dimethyloxazole has been detected, but not quantified in, potatos (Solanum tuberosum). This could make 2-butyl-4,5-dimethyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Butyl-4,5-dimethyloxazole.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₅NO

Average Molecular Weight

153.2215

Monoisotopic Molecular Weight

153.115364107

IUPAC Name

2-butyl-4,5-dimethyl-1,3-oxazole

Traditional Name

2-butyl-4,5-dimethyl-1,3-oxazole

CAS Registry Number

Not Available

SMILES

CCCCC1=NC(C)=C(C)O1

InChI Identifier

InChI=1S/C9H15NO/c1-4-5-6-9-10-7(2)8(3)11-9/h4-6H2,1-3H3

InChI Key

VAGMYBQNOAXNOV-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxazoles

Direct Parent

2,4,5-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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037875)
Cell membrane (HMDB: HMDB0037875)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037875)

Source

Exogenous

Food

Food (HMDB: HMDB0037875)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Endogenous

Plant

Plant (HMDB: HMDB0037875)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037875)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	3.22	ALOGPS
logP	1.96	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.03 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	44.78 m³·mol⁻¹	ChemAxon
Polarizability	18.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	134.122	31661259
DarkChem	[M-H]-	133.292	31661259
DeepCCS	[M+H]+	144.412	30932474
DeepCCS	[M-H]-	140.881	30932474
DeepCCS	[M-2H]-	178.288	30932474
DeepCCS	[M+Na]+	153.621	30932474
AllCCS	[M+H]+	134.7	32859911
AllCCS	[M+H-H2O]+	130.3	32859911
AllCCS	[M+NH4]+	138.7	32859911
AllCCS	[M+Na]+	139.8	32859911
AllCCS	[M-H]-	137.7	32859911
AllCCS	[M+Na-2H]-	139.3	32859911
AllCCS	[M+HCOO]-	141.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Butyl-4,5-dimethyloxazole	CCCCC1=NC(C)=C(C)O1	1376.9	Standard polar	33892256
2-Butyl-4,5-dimethyloxazole	CCCCC1=NC(C)=C(C)O1	1076.0	Standard non polar	33892256
2-Butyl-4,5-dimethyloxazole	CCCCC1=NC(C)=C(C)O1	1103.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Butyl-4,5-dimethyloxazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-01tc-9600000000-93f035c301bfb7b122ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Butyl-4,5-dimethyloxazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-dimethyloxazole 10V, Positive-QTOF	splash10-0udi-0900000000-8697fe72334bf0707905	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-dimethyloxazole 20V, Positive-QTOF	splash10-0udi-4900000000-09dc4cf488a624fedf44	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-dimethyloxazole 40V, Positive-QTOF	splash10-0udl-9000000000-c08ba0e938c7d524d4a2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-dimethyloxazole 10V, Negative-QTOF	splash10-0udi-3900000000-ad00d6de81ecd9c2f7a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-dimethyloxazole 20V, Negative-QTOF	splash10-0ik9-3900000000-1d64fb1701fa0a2b61fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-dimethyloxazole 40V, Negative-QTOF	splash10-0006-9000000000-24e7a9fb2c7475e9852a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-dimethyloxazole 10V, Positive-QTOF	splash10-0udi-1900000000-2ec5d578960de9d219a9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-dimethyloxazole 20V, Positive-QTOF	splash10-0nmi-9600000000-264af8bb0f0cce21c4e5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-dimethyloxazole 40V, Positive-QTOF	splash10-014i-9000000000-e6915b3201a517029cce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-dimethyloxazole 10V, Negative-QTOF	splash10-0udi-0900000000-5d82054ce3a1dd99fb01	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-dimethyloxazole 20V, Negative-QTOF	splash10-0udi-5900000000-ab208676ce84dd6d307c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-dimethyloxazole 40V, Negative-QTOF	splash10-0fr6-9200000000-afe7a562888d7e3b2893	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017028

KNApSAcK ID

Not Available

Chemspider ID

456045

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

522807

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Butyl-4,5-dimethyloxazole (HMDB0037875)

MOL for HMDB0037875 (2-Butyl-4,5-dimethyloxazole)

3D MOL for HMDB0037875 (2-Butyl-4,5-dimethyloxazole)

3D SDF for HMDB0037875 (2-Butyl-4,5-dimethyloxazole)

3D-SDF for HMDB0037875 (2-Butyl-4,5-dimethyloxazole)

PDB for HMDB0037875 (2-Butyl-4,5-dimethyloxazole)

3D PDB for HMDB0037875 (2-Butyl-4,5-dimethyloxazole)

SMILES for HMDB0037875 (2-Butyl-4,5-dimethyloxazole)

INCHI for HMDB0037875 (2-Butyl-4,5-dimethyloxazole)

Structure for HMDB0037875 (2-Butyl-4,5-dimethyloxazole)

3D Structure for HMDB0037875 (2-Butyl-4,5-dimethyloxazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra