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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

2012-09-12 01:32:35 UTC

Update Date

2023-02-21 17:27:19 UTC

HMDB ID

HMDB0039989

Secondary Accession Numbers

HMDB39989

Metabolite Identification

Common Name

2-Methyl-3-vinylpyrazine

Description

2-Methyl-3-vinylpyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Based on a literature review very few articles have been published on 2-Methyl-3-vinylpyrazine.

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-Ethenyl-3-methyl-pyrazine	HMDB
2-Ethenyl-3-methylpyrazine, 9ci	HMDB
3-Methyl-2-vinylpyrazine	HMDB

Chemical Formula

C₇H₈N₂

Average Molecular Weight

120.1518

Monoisotopic Molecular Weight

120.068748266

IUPAC Name

2-ethenyl-3-methylpyrazine

Traditional Name

2-ethenyl-3-methylpyrazine

CAS Registry Number

25058-19-9

SMILES

CC1=C(C=C)N=CC=N1

InChI Identifier

InChI=1S/C7H8N2/c1-3-7-6(2)8-4-5-9-7/h3-5H,1H2,2H3

InChI Key

QNTVHLKUWSRHIO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Pyrazines

Alternative Parents

Substituents

Pyrazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039989)
Cytoplasm (HMDB: HMDB0039989)

Source

Exogenous

Food

Food (HMDB: HMDB0039989)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0039989)

Biological role

Nutrient (HMDB: HMDB0039989)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	167.00 to 168.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	6522 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.043 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	43.2 g/L	ALOGPS
logP	0.99	ALOGPS
logP	0.64	ChemAxon
logS	-0.44	ALOGPS
pKa (Strongest Basic)	1.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.57 m³·mol⁻¹	ChemAxon
Polarizability	12.98 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]+	123.22	31661259
DarkChem	[M-H]-	121.641	31661259
DeepCCS	[M+H]+	126.183	30932474
DeepCCS	[M-H]-	122.76	30932474
DeepCCS	[M-2H]-	159.698	30932474
DeepCCS	[M+Na]+	134.777	30932474
AllCCS	[M+H]+	123.4	32859911
AllCCS	[M+H-H2O]+	118.4	32859911
AllCCS	[M+NH4]+	127.9	32859911
AllCCS	[M+Na]+	129.3	32859911
AllCCS	[M-H]-	123.2	32859911
AllCCS	[M+Na-2H]-	125.3	32859911
AllCCS	[M+HCOO]-	127.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-3-vinylpyrazine	CC1=C(C=C)N=CC=N1	1492.9	Standard polar	33892256
2-Methyl-3-vinylpyrazine	CC1=C(C=C)N=CC=N1	977.4	Standard non polar	33892256
2-Methyl-3-vinylpyrazine	CC1=C(C=C)N=CC=N1	1027.1	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-Methyl-3-vinylpyrazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9400000000-5cc2c1877401ffc82926	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-3-vinylpyrazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-3-vinylpyrazine 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-Methyl-3-vinylpyrazine 10V, Positive-QTOF	splash10-00di-0900000000-c43516152687a4f10215	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-vinylpyrazine 20V, Positive-QTOF	splash10-00di-1900000000-ca07730e8dcd300e50c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-vinylpyrazine 40V, Positive-QTOF	splash10-0i09-9000000000-f8f028c6e320593cade4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-vinylpyrazine 10V, Negative-QTOF	splash10-014i-0900000000-4fa72b7cc88150258ddb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-vinylpyrazine 20V, Negative-QTOF	splash10-014i-0900000000-8c2e58a745f11c547bc8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-vinylpyrazine 40V, Negative-QTOF	splash10-0fr6-9300000000-8c1d39fa1c4d72c4c967	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-vinylpyrazine 10V, Positive-QTOF	splash10-00di-2900000000-737c472e0ce46342227e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-vinylpyrazine 20V, Positive-QTOF	splash10-014l-9000000000-273cb678eb865b0d6c52	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-vinylpyrazine 40V, Positive-QTOF	splash10-0gbi-9000000000-0209db75f592f8708a4e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-vinylpyrazine 10V, Negative-QTOF	splash10-014i-2900000000-2ef8f5db42b3219ef606	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-vinylpyrazine 20V, Negative-QTOF	splash10-014l-9700000000-e8d4411c9f7e697479cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-vinylpyrazine 40V, Negative-QTOF	splash10-0006-9000000000-498fe1da4eed7f6a07e1	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB019671

KNApSAcK ID

Not Available

Chemspider ID

1246042

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1514205

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1629511

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-Methyl-3-vinylpyrazine (HMDB0039989)

MOL for HMDB0039989 (2-Methyl-3-vinylpyrazine)

3D MOL for HMDB0039989 (2-Methyl-3-vinylpyrazine)

3D SDF for HMDB0039989 (2-Methyl-3-vinylpyrazine)

3D-SDF for HMDB0039989 (2-Methyl-3-vinylpyrazine)

PDB for HMDB0039989 (2-Methyl-3-vinylpyrazine)

3D PDB for HMDB0039989 (2-Methyl-3-vinylpyrazine)

SMILES for HMDB0039989 (2-Methyl-3-vinylpyrazine)

INCHI for HMDB0039989 (2-Methyl-3-vinylpyrazine)

Structure for HMDB0039989 (2-Methyl-3-vinylpyrazine)

3D Structure for HMDB0039989 (2-Methyl-3-vinylpyrazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra