ContaminantDB: 2-METHYLPYRAZINE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:17:07 UTC

Update Date

2016-11-09 01:09:47 UTC

Accession Number

CHEM006733

Identification

Common Name

2-METHYLPYRAZINE

Class

Small Molecule

Description

Methylpyrazine is found in alcoholic beverages. Methylpyrazine is a flavouring agent. Methylpyrazine is present in many foods, e.g. bakery products, dairy products, meats, baked or French fried potato, roasted barley, cocoa, coffee, tea, roasted filbert, roasted pecan, peanut, soy products, rum and whisky.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methylpyrazine	ChEMBL, HMDB
2-Methyl-1,4-diazine	HMDB
2-Methyl-pyrazine	HMDB
FEMA 3309	HMDB
Methyl-pyrazine	HMDB

Chemical Formula

C₅H₆N₂

Average Molecular Mass

94.115 g/mol

Monoisotopic Mass

94.053 g/mol

CAS Registry Number

109-08-0

IUPAC Name

2-methylpyrazine

Traditional Name

2-methylpyrazine

SMILES

CC1=CN=CC=N1

InChI Identifier

InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3

InChI Key

CAWHJQAVHZEVTJ-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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	335 g/L	ALOGPS
logP	0.19	ALOGPS
logP	-0.33	ChemAxon
logS	0.55	ALOGPS
pKa (Strongest Basic)	1.42	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	0	ChemAxon
Refractivity	26.34 m³·mol⁻¹	ChemAxon
Polarizability	9.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9000000000-f4b825c3875738792e2e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-a2eaa2efdc4e61c4335c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9000000000-f4b825c3875738792e2e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-a2eaa2efdc4e61c4335c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-5dc367205165bdb5e26b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 13V, positive	splash10-0002-9000000000-ecf22d809547e0aa7c74	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 14V, positive	splash10-0002-9000000000-95eb788b8eb6fb98508f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 15V, positive	splash10-0002-9000000000-b43f311f11184d777085	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 16V, positive	splash10-0002-9000000000-946d74a794831f522066	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 17V, positive	splash10-0002-9000000000-e6383fe00ef8729dab75	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 18V, positive	splash10-0002-9000000000-7fc30af3a009f1ecb4c7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 19V, positive	splash10-0002-9000000000-165d2190e702945cd673	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 20V, positive	splash10-00kb-9000000000-d223778f302300346362	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 22V, positive	splash10-00kb-9000000000-3c72d9dfc975dcf4f023	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 24V, positive	splash10-00kb-9000000000-5216700f2c02c5bbf000	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 26V, positive	splash10-0fr5-9000000000-6f9c7151cf25d400d3fe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 28V, positive	splash10-0006-9000000000-ea4dca874e350890121c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 30V, positive	splash10-0f6x-9000000000-8ce2cfe7708d3edb58a6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 32V, positive	splash10-0f6x-9000000000-79d81f2d825ea784509e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-230ba79fd9ecad00b0bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-4181abbf3d44e1850911	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxu-9000000000-341947b86bc29df72c05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-2513e2138b5b9c757ce4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-d1f0ae6b396dc25638cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-bc38ece616b22363b02d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-69782e89d083a3a49f6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fr6-9000000000-ab2962c87b20e872dcca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9000000000-c706f4f6128bb6f144d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-0ba9c53048a888159d8d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-0ba9c53048a888159d8d	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum