Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:04:29 UTC

Update Date

2023-02-21 17:28:18 UTC

HMDB ID

HMDB0040518

Secondary Accession Numbers

HMDB40518

Metabolite Identification

Common Name

2,5-Dihydro-2,4-dimethyloxazole

Description

2,5-Dihydro-2,4-dimethyloxazole belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds. 2,5-Dihydro-2,4-dimethyloxazole is a boiled beef tasting compound. Based on a literature review very few articles have been published on 2,5-Dihydro-2,4-dimethyloxazole.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,4-Dimethyl-3-oxazoline	HMDB

Chemical Formula

C₅H₉NO

Average Molecular Weight

99.1311

Monoisotopic Molecular Weight

99.068413915

IUPAC Name

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

Traditional Name

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

CAS Registry Number

77311-02-5

SMILES

CC1OCC(C)=N1

InChI Identifier

InChI=1S/C5H9NO/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3

InChI Key

XHHACWPFKDHDGD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolines

Sub Class

Oxazolines

Direct Parent

Oxazolines

Alternative Parents

Substituents

Oxazoline
Ketimine
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB40518)

Food

Nut

Nuts (FooDB: FOOD00869)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	141.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	2856 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.147 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	15.2 g/L	ALOGPS
logP	0.41	ALOGPS
logP	0.34	ChemAxon
logS	-0.82	ALOGPS
pKa (Strongest Basic)	2.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.59 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	27.28 m³·mol⁻¹	ChemAxon
Polarizability	10.87 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]+	120.939	31661259
DarkChem	[M-H]-	115.262	31661259
DeepCCS	[M+H]+	126.155	30932474
DeepCCS	[M-H]-	123.356	30932474
DeepCCS	[M-2H]-	159.722	30932474
DeepCCS	[M+Na]+	134.43	30932474
AllCCS	[M+H]+	120.2	32859911
AllCCS	[M+H-H2O]+	115.2	32859911
AllCCS	[M+NH4]+	124.8	32859911
AllCCS	[M+Na]+	126.2	32859911
AllCCS	[M-H]-	121.5	32859911
AllCCS	[M+Na-2H]-	124.8	32859911
AllCCS	[M+HCOO]-	128.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,5-Dihydro-2,4-dimethyloxazole	CC1OCC(C)=N1	1193.9	Standard polar	33892256
2,5-Dihydro-2,4-dimethyloxazole	CC1OCC(C)=N1	680.3	Standard non polar	33892256
2,5-Dihydro-2,4-dimethyloxazole	CC1OCC(C)=N1	734.0	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 - 2,5-Dihydro-2,4-dimethyloxazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-005a-9000000000-e40dd6a583b35542dc74	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Dihydro-2,4-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 - 2,5-Dihydro-2,4-dimethyloxazole 10V, Positive-QTOF	splash10-0udi-1900000000-131c96a948d50c3cc37f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 20V, Positive-QTOF	splash10-0udi-3900000000-4807ab8204fb3507af30	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 40V, Positive-QTOF	splash10-0006-9000000000-8337bc10ffa677e46b0e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 10V, Negative-QTOF	splash10-0002-9000000000-47b5735c7130349de165	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 20V, Negative-QTOF	splash10-0002-9000000000-edab4139766797310dc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 40V, Negative-QTOF	splash10-00l6-9000000000-4cbb63ae752247e84cc7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 10V, Positive-QTOF	splash10-0udi-5900000000-3e51d08d4a57ccc7c4ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 20V, Positive-QTOF	splash10-0a4l-9000000000-06e57c35b07c640f5026	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 40V, Positive-QTOF	splash10-0006-9000000000-d56db39fe1647377afc9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 10V, Negative-QTOF	splash10-006t-9000000000-ab8fafd7adff58186994	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 20V, Negative-QTOF	splash10-00r5-9000000000-a254047d49f3500ce6bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 40V, Negative-QTOF	splash10-0006-9000000000-a3d6813945238dd660d1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

Cytoplasm
Extracellular

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

FDB020284

KNApSAcK ID

Not Available

Chemspider ID

48440

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53654

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1583261

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 2,5-Dihydro-2,4-dimethyloxazole (HMDB0040518)

MOL for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)

3D MOL for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)

3D SDF for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)

3D-SDF for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)

PDB for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)

3D PDB for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)

SMILES for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)

INCHI for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)

Structure for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)

3D Structure for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra