2-Methoxy-3(or5)-methylpyrazine (CED0184916)

Record Information

Version

1.0

Creation Date

2016-05-19 04:21:38 UTC

Update Date

2026-03-31 22:31:55 UTC

SynCED ID

CED0184916

Secondary Accession Numbers

CHEM013983

Identification

Common Name

2-Methoxy-3(or5)-methylpyrazine

Class

Small Molecule

Description

2-Methoxy-3(or5)-methylpyrazine is an organic compound with the formula C6H8N2O and an average molecular weight of 124.14 g/mol. 2-Methoxy-3(or5)-methylpyrazine belongs to the pyrazines, a subclass of diazines within the organic compounds. Industrially, this organoheterocyclic compound is utilized as a fragrance. It has been recorded in four distinct sources, including household cleaning and consumer products such as tobacco product cases, cigar, and cigarettes. Additionally, it is found in electrically stimulated smoking devices within the category of electrical and electronic equipment, as well as in the preparation of vinegar among food, cookware, and food processing sources.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Methoxymethylpyrazine	HMDB
Pyrazine, 2-methyl-3-methoxy	HMDB

Chemical Formula

C₆H₈N₂O

Average Molecular Mass

124.141 g/mol

Monoisotopic Mass

124.064 g/mol

CAS Registry Number

68378-13-2

IUPAC Name

2-methoxy-3-methylpyrazine

Traditional Name

pyrazine, 2-methoxy-3-methyl-

SMILES

COC1=C(C)N=CC=N1

InChI Identifier

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

InChI Key

VKJIAEQRKBQLLA-UHFFFAOYSA-N

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	213 g/L	ALOGPS
logP	1.09	ALOGPS
logP	0.11	ChemAxon
logS	0.24	ALOGPS
pKa (Strongest Basic)	1.21	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	12.58 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00dl-9500000000-34dec9f00a47cd6adbc7	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-aad109e07d5cf94af3cb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1900000000-bac0a547b92218f9e4b8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0k96-9000000000-539c30af84a7bf2d10b0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-1e088bb054380e2a4f5b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9200000000-ddf5a78cfd9b307ca8f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6r-9000000000-01df35c8d916c19f85ed	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-91e201add7488b50382a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004l-9500000000-221a0f6d956c28a37212	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f6x-9000000000-503a43cbf499ac3566ed	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-1900000000-9a311fbd9156db5eb0a4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dl-9800000000-f74af4faf3ef91d117df	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0k96-9000000000-2a12c08e10de41fbf96e	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
744.0 Log mg/kg [420:1300]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000490		Personal care & cosmetics	Not Available
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000548	Preparation Of Vinegar?Vinegar is produced through the fermentation of ethanol by acetic acid bacteria, resulting in a solution that typically contains 4-8% acetic acid.	Food, food processing & cookware	PubChem
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000567	Tobacco Product Cases?Tobacco product cases can serve as a source of synthetic chemical contamination due to the presence of various additives and chemicals used in tobacco processing and product manufacturing.	Household cleaning & consumer products	PubChem
CEDs000578	Making Cigars?The process of making cigars involves several steps, including the cultivation of tobacco, fermentation, and the application of various additives to enhance flavor and preservation.	Industrial manufacturing & chemical processing	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	PubChem
CEDs000673	Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.	Aviation & Aerospace	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.308 Statistical Significance 0.2333 Supporting Reference Compounds 906 E-value 1816.07
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 2	Q92630	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.308 Statistical Significance 0.0938 Supporting Reference Compounds 196 E-value 730.381
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.308 Statistical Significance 0.3921 Supporting Reference Compounds 967 E-value 3052.16
Click to view 3D structure	Serine/threonine-protein kinase haspin	Q8TF76	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.308 Statistical Significance 0.0127 Supporting Reference Compounds 66 E-value 99.0242
Click to view 3D structure	5-hydroxytryptamine receptor 5A	P47898	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.308 Statistical Significance 0.1228 Supporting Reference Compounds 225 E-value 955.911
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.308 Statistical Significance 0.5415 Supporting Reference Compounds 1157 E-value 4215.61
Click to view 3D structure	Solute carrier family 13 member 2	Q13183	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.234 Low confidence Statistical Significance 5.60e-04 Supporting Reference Compounds 1 E-value 4.35956
Click to view 3D structure	Na(+)/citrate cotransporter	Q8CJ44	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.234 Low confidence Statistical Significance 5.60e-04 Supporting Reference Compounds 1 E-value 4.35956
Click to view 3D structure	Na(+)/citrate cotransporter	Q67BT3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.234 Low confidence Statistical Significance 5.60e-04 Supporting Reference Compounds 1 E-value 4.35956
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.308 Statistical Significance 0.162 Supporting Reference Compounds 241 E-value 1261.47
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.262 Low confidence Statistical Significance 0.6716 Supporting Reference Compounds 1130 E-value 5228.12
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Q9Y463	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.308 Statistical Significance 0.3458 Supporting Reference Compounds 377 E-value 2692.03
Click to view 3D structure	Cyclin-dependent kinase 9	P50750	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.308 Statistical Significance 0.3798 Supporting Reference Compounds 426 E-value 2956.4
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.262 Low confidence Statistical Significance 0.7971 Supporting Reference Compounds 1538 E-value 6205.21
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.308 Statistical Significance 0.5596 Supporting Reference Compounds 754 E-value 4356.75
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.308 Statistical Significance 0.5404 Supporting Reference Compounds 742 E-value 4207.28
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.308 Statistical Significance 0.5477 Supporting Reference Compounds 727 E-value 4264.04
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.308 Statistical Significance 0.5551 Supporting Reference Compounds 779 E-value 4321.49
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.308 Statistical Significance 0.3665 Supporting Reference Compounds 487 E-value 2852.86
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.262 Low confidence Statistical Significance 0.7791 Supporting Reference Compounds 1245 E-value 6064.92
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.262 Low confidence Statistical Significance 0.6706 Supporting Reference Compounds 825 E-value 5220.57
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.308 Statistical Significance 0.5944 Supporting Reference Compounds 834 E-value 4627.12
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.262 Low confidence Statistical Significance 0.6696 Supporting Reference Compounds 793 E-value 5213.1
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.308 Statistical Significance 0.5522 Supporting Reference Compounds 823 E-value 4299.07
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.308 Statistical Significance 0.3127 Supporting Reference Compounds 386 E-value 2434.19