Showing Compound 2-Methoxy-6-methylpyrazine (FDB019840)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:37 UTC

Update date

2019-11-26 03:17:55 UTC

Primary ID

FDB019840

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methoxy-6-methylpyrazine

Description

2-Methoxy-6-methylpyrazine belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. 2-Methoxy-6-methylpyrazine is an almond, hazelnut, and peanut tasting compound. 2-Methoxy-6-methylpyrazine has been detected, but not quantified in, alcoholic beverages. This could make 2-methoxy-6-methylpyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methoxy-6-methylpyrazine.

CAS Number

2882-21-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Methyl-6-methoxypyrazine	HMDB
Pyrazine, 2-methyl-6-methoxy	HMDB
2-Methoxy-6-methylpyrazine	db_source

Predicted Properties

Property	Value	Source
Water Solubility	229 g/L	ALOGPS
logP	1.09	ALOGPS
logP	0.11	ChemAxon
logS	0.27	ALOGPS
pKa (Strongest Basic)	0.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.01 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	33.11 m³·mol⁻¹	ChemAxon
Polarizability	12.7 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

C6H8N2O

IUPAC name

2-methoxy-6-methylpyrazine

InChI Identifier

InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3

InChI Key

MYDVJLOKNIAHPH-UHFFFAOYSA-N

Isomeric SMILES

COC1=CN=CC(C)=N1

Average Molecular Weight

124.1405

Monoisotopic Molecular Weight

124.063662888

Classification

Description

Belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Methoxypyrazines

Alternative Parents

Substituents

Methoxypyrazine
Alkyl aryl ether
Heteroaromatic compound
Azacycle
Ether
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

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 58.05%; H 6.50%; N 22.57%; O 12.89%	DFC
Melting Point	Not Available
Boiling Point	Bp45 80°	DFC
Experimental Water Solubility	Not Available
Experimental logP	1.29	YAMAGAMI,C ET AL. (1991)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Methoxy-6-methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05fu-9500000000-17b505ecbf6fd94603eb	Spectrum
Predicted GC-MS	2-Methoxy-6-methylpyrazine, 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	splash10-004i-4900000000-9dfc37202b057c070da3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4900000000-46e504ec0586b902de02	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-5a4c661e8c52bd7851c4	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1900000000-ffd20e9ed08b8eef214e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9300000000-a595858c8d12603f46cc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-7cdf8a45b56c124b49b1	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-74a203daa540433dea5c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-9300000000-d1001d22ae9b4b96d848	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-79cb31d891fd75435a4e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-738ad45a0252ac33e743	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-4900000000-413b9ed6af57237ac466	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfr-9000000000-0c9bd1dcc63bf18c6188	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

453930

ChEMBL ID

CHEMBL93500

KEGG Compound ID

Not Available

Pubchem Compound ID

520395

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40143

CRC / DFC (Dictionary of Food Compounds) ID

NDX61-J:MCY48-X

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

rw1464141

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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