Showing Compound 4,5-Dimethyl-2-propyloxazole (FDB017022)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:47 UTC

Update date

2019-11-26 03:14:05 UTC

Primary ID

FDB017022

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4,5-Dimethyl-2-propyloxazole

Description

4,5-Dimethyl-2-propyloxazole 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. 4,5-Dimethyl-2-propyloxazole is a burnt and roasted tasting compound. 4,5-Dimethyl-2-propyloxazole has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 4,5-dimethyl-2-propyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,5-Dimethyl-2-propyloxazole.

CAS Number

53833-32-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-N-Propyl-4,5-dimethyloxazole	HMDB
2-n-Propyl-4,5-dimethyloxazole	biospider
4,5-Dimethyl-2-propyl-1,3-oxazole	HMDB
4,5-Dimethyl-2-propyl-oxazole	HMDB
4,5-Dimethyl-2-propyloxazole	biospider
Oxazole, 4,5-dimethyl-2-propyl-	biospider

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.23 g/L	ALOGPS
logP	2.62	ALOGPS
logP	1.51	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	1.81	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	2	ChemAxon
Refractivity	40.18 m³·mol⁻¹	ChemAxon
Polarizability	16.78 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

C8H13NO

IUPAC name

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

InChI Identifier

InChI=1S/C8H13NO/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3

InChI Key

SDRFPOFMNGISHT-UHFFFAOYSA-N

Isomeric SMILES

CCCC1=NC(C)=C(C)O1

Average Molecular Weight

139.1949

Monoisotopic Molecular Weight

139.099714043

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.

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

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant:

Coffea

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 175-185°	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 69.03%; H 9.41%; N 10.06%; O 11.49%	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
GC-MS	4,5-Dimethyl-2-propyloxazole, non-derivatized, GC-MS Spectrum	splash10-03kc-8900000000-c97d1cefd5a9b3958d99	Spectrum
GC-MS	4,5-Dimethyl-2-propyloxazole, non-derivatized, GC-MS Spectrum	splash10-03kc-8900000000-c97d1cefd5a9b3958d99	Spectrum
Predicted GC-MS	4,5-Dimethyl-2-propyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0209-9700000000-44e1d9a320b151fa4a3c	Spectrum
Predicted GC-MS	4,5-Dimethyl-2-propyloxazole, 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	splash10-0006-0900000000-03fad7747227a52243cc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2900000000-513ef35eaf5e41ddc80d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-cde26506c633130f4001	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2900000000-5e2a722fad098fd3e468	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000e-9400000000-6c1ff64123d725213052	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-370bca8580a03e3fa980	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-3900000000-f6c3f547ad9f3c5d16be	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0007-9300000000-bd19e723b1de77cf7e0f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-379bf95c02817b38a636	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-3900000000-25f47fbd171f8ffbe6bf	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9300000000-c66285439cc1e01b78fa	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02tc-9100000000-0d32792859ca6a5ea894	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

94452

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

104620

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37869

CRC / DFC (Dictionary of Food Compounds) ID

KVP68-R:KVX20-L

EAFUS ID

3198

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

rw1490441

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

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Flavor	Citations
burnt	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference