Showing Compound 4-Methyl-2-pentyloxazole (FDB017010)

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

FDB017010

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Methyl-2-pentyloxazole

Description

4-Methyl-2-pentyloxazole belongs to the class of organic compounds known as 2,4-disubstituted oxazoles. 2,4-disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 and 4 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-Methyl-2-pentyloxazole has been detected, but not quantified in, potatos (Solanum tuberosum). This could make 4-methyl-2-pentyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methyl-2-pentyloxazole.

CAS Number

52713-58-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	3.62	ALOGPS
logP	2.2	ChemAxon
logS	-2.8	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	4	ChemAxon
Refractivity	44.23 m³·mol⁻¹	ChemAxon
Polarizability	18.77 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

C9H15NO

IUPAC name

4-methyl-2-pentyl-1,3-oxazole

InChI Identifier

InChI=1S/C9H15NO/c1-3-4-5-6-9-10-8(2)7-11-9/h7H,3-6H2,1-2H3

InChI Key

QPKLQTHGELMTTA-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC1=NC(C)=CO1

Average Molecular Weight

153.2215

Monoisotopic Molecular Weight

153.115364107

Classification

Description

Belongs to the class of organic compounds known as 2,4-disubstituted oxazoles. 2,4-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 and 4 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-disubstituted oxazoles

Alternative Parents

Substituents

2,4-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

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp22 88°	DFC
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 70.55%; H 9.87%; N 9.14%; O 10.44%	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	4-Methyl-2-pentyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004m-9300000000-b5b5f8b56aaa6fb68025	Spectrum
Predicted GC-MS	4-Methyl-2-pentyloxazole, 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	splash10-0udi-0900000000-85ce91877e3fcb7fc997	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-5900000000-93c620569e4fabe636ed	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-ccb88adbecedf2f940d8	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-876afa515a82841c7fd9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-3900000000-f1aebf1a3d935daac0ef	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-0c285619f7d82ce08f3d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-5900000000-77fd29a7777ad8468960	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-514d1bd27ba8f1863a39	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-9000000000-cfcceaa02b40cce33d70	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-5b91114f7b3c03540b81	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-3900000000-71b58e54683f38d3004e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lv-9000000000-de6af81c599a96a43655	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

458449

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

525789

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37857

CRC / DFC (Dictionary of Food Compounds) ID

KVP61-K:KVW91-C

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 4-Methyl-2-pentyloxazole (FDB017010)

Structure for FDB017010 (4-Methyl-2-pentyloxazole)