Showing Compound 2-Methoxy-5-methylpyrazine (FDB019838)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:37 UTC

Update date

2015-07-21 06:39:01 UTC

Primary ID

FDB019838

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methoxy-5-methylpyrazine

Description

2-Methoxy-5-methylpyrazine belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. Based on a literature review very few articles have been published on 2-Methoxy-5-methylpyrazine.

CAS Number

2882-22-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	246 g/L	ALOGPS
logP	1.11	ALOGPS
logP	0.11	ChemAxon
logS	0.3	ALOGPS
pKa (Strongest Basic)	0.87	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	12.75 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-5-methylpyrazine

InChI Identifier

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

InChI Key

OHQNWZNVCSEVEQ-UHFFFAOYSA-N

Isomeric SMILES

COC1=NC=C(C)N=C1

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

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

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Property	Value	Reference
Boiling Point	Not Available
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 58.05%; H 6.50%; N 22.57%; O 12.89%	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
Predicted GC-MS	2-Methoxy-5-methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fk9-9400000000-7a915bc5c0a87fcbd3bc	Spectrum
Predicted GC-MS	2-Methoxy-5-methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Methoxy-5-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-1900000000-cc6a8c9f456fb5652237	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-5900000000-1701ef5afb7e0109cc4e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6x-9000000000-dde4d2cc7634d3c837ea	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2900000000-3e35030d562ee3a6b37f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-82463ef30ef51b425ed9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kdi-9000000000-f2f674fa8fe1b56f45dc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-66a6f205907386096d8d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xu-9500000000-ab02293d8fecbb638630	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9000000000-c6aeef32b742107535ed	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-a271d3e7d396bde6d3f3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9400000000-8c0c686aea7b5da744ec	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxu-9000000000-757c8c7bddc0ebbdcf00	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

68637

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

76153

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40141

CRC / DFC (Dictionary of Food Compounds) ID

NDX60-I:MCY45-U

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

Not Available

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2-Methoxy-5-methylpyrazine (FDB019838)

Structure for FDB019838 (2-Methoxy-5-methylpyrazine)