Showing Compound 5-Ethyl-4-methyloxazole (FDB017016)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:47 UTC

Update date

2019-11-26 03:14:04 UTC

Primary ID

FDB017016

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

5-Ethyl-4-methyloxazole

Description

5-Ethyl-4-methyloxazole belongs to the class of organic compounds known as 4,5-disubstituted oxazoles. 4,5-disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 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. 5-Ethyl-4-methyloxazole has been detected, but not quantified in, several different foods, such as common mushrooms (Agaricus bisporus), coffee and coffee products, mushrooms, oyster mushrooms (Pleurotus ostreatus), and arabica coffees (Coffea arabica). This could make 5-ethyl-4-methyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Ethyl-4-methyloxazole.

CAS Number

29584-92-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	14.3 g/L	ALOGPS
logP	1.55	ALOGPS
logP	0.77	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Basic)	1.16	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	1	ChemAxon
Refractivity	31.03 m³·mol⁻¹	ChemAxon
Polarizability	12.16 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

Chemical Formula

C6H9NO

IUPAC name

5-ethyl-4-methyl-1,3-oxazole

InChI Identifier

InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3

InChI Key

ZLLASJMIAQWDJH-UHFFFAOYSA-N

Isomeric SMILES

CCC1=C(C)N=CO1

Average Molecular Weight

111.1418

Monoisotopic Molecular Weight

111.068413915

Classification

Description

Belongs to the class of organic compounds known as 4,5-disubstituted oxazoles. 4,5-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 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

4,5-disubstituted oxazoles

Alternative Parents

Substituents

4,5-disubstituted 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

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Coffea

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 64.84%; H 8.16%; N 12.60%; O 14.40%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	5-Ethyl-4-methyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03ed-9200000000-c3f56a48522350534ca3	Spectrum
Predicted GC-MS	5-Ethyl-4-methyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-8646ff97ff4b084f814f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6900000000-dcdeba528c83287a3e5f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-fdf3f935f37f46e9e247	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-618bf0d387db32550dc8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0w29-9300000000-12e5aa8a8e24ecd9ed7a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-c419db5e3f1e1d3a2f92	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-fdc3a97ee04edec83825	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-9500000000-6121ffeaace6e61745fb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9000000000-0c1ad6011a4ab225c915	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-4900000000-f9816850f684fecb1268	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02a6-9100000000-1072d2625fc51491e8f6	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9000000000-1bb5fff786c25843a1a1	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

179594

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

207286

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37863

CRC / DFC (Dictionary of Food Compounds) ID

KVP63-M:KVX05-K

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 5-Ethyl-4-methyloxazole (FDB017016)

Structure for FDB017016 (5-Ethyl-4-methyloxazole)