2-Ethyl-3,(5 or 6)-dimethylpyrazine (CED0132903)

Record Information

Version

1.0

Creation Date

2016-05-25 23:20:54 UTC

Update Date

2026-04-16 22:46:29 UTC

SynCED ID

CED0132903

Secondary Accession Numbers

CHEM026929

Identification

Common Name

2-Ethyl-3,(5 or 6)-dimethylpyrazine

Class

Small Molecule

Description

2-Ethyl-3,(5 or 6)-dimethylpyrazine belongs to the pyrazines, a subclass of diazines within the organic compounds. This organoheterocyclic compound has the chemical formula C8H12N2 and an average molecular weight of 136.19 g/mol. In industrial applications, the compound is utilized as a fragrance, as well as a flavouring and nutrient. It is identified in twelve recorded sources. Within the category of household cleaning and consumer products, it is found in bleaching agents, cigar cigarettes, non electric simulated smoking devices, other smoking requisites, pipe accessories, and three additional sources. It is also associated with food, food processing and cookware, specifically in food contact materials and the preparation of vinegar, wine, or sparkling wine. Furthermore, it is found in electrical and electronic equipment, specifically electrically stimulated smoking devices. Recorded exposure routes for this substance include inhalation, oral, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2E3,6DMP	MeSH
2-Ethyl-3,6-dimethylpyrazine	MeSH
2-Ethyl-3,5/6-dimethyl-pyrazine	HMDB

Chemical Formula

C₈H₁₂N₂

Average Molecular Mass

136.194 g/mol

Monoisotopic Mass

136.100 g/mol

CAS Registry Number

27043-05-6

IUPAC Name

3-ethyl-2,5-dimethylpyrazine

Traditional Name

3-ethyl-2,5-dimethylpyrazine

SMILES

CCC1=NC(C)=CN=C1C

InChI Identifier

InChI=1S/C8H12N2/c1-4-8-7(3)9-5-6(2)10-8/h5H,4H2,1-3H3

InChI Key

WHMWOHBXYIZFPF-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

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	21.4 g/L	ALOGPS
logP	1.59	ALOGPS
logP	0.63	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Basic)	1.93	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	40.15 m³·mol⁻¹	ChemAxon
Polarizability	15.86 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	splash10-0079-5900000000-8972bb1f230d4ce37aa0	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	splash10-000i-0900000000-0314177c3c76c33d3a62	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-2900000000-17c28b506f498cff1d9f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kf-9100000000-53eee1c2cd50606623a0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-ec3a2f6d876ea167479f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1900000000-eb3d7afc9b1afc13d34c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ap0-8900000000-4026d008af47668a5d3d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-560d709635c029cd0cba	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-6900000000-a822bb86992113f3c90b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f7o-9500000000-43ee0e402d531191a7db	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-ac299646e14f1770c4b5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-8900000000-14fd5e997abecd36a2f5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00l6-9000000000-c858357dc68519b94e38	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
675.0 Log mg/kg [380:1200]	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
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
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
CEDs000549	Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.	Food, food processing & cookware	PubChem
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	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
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	PubChem
CEDs000560	Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components 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
CEDs000562	Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	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
CEDs000568	Tobacco Product Moisture Control?Tobacco product moisture control involves the use of synthetic chemicals to manage the humidity levels in tobacco products, aiming to preserve flavor and extend shelf life.	Household cleaning & consumer products	PubChem
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	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
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000607	Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.	Agriculture & land management	PubChem
CEDs000608	Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.	Agriculture & land management	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	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
CEDs000613	Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.	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
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	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
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000738	Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.	Industrial manufacturing & chemical processing	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
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	Multidrug and toxin extrusion protein 1	Q8K0H1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 14.0129
Click to view 3D structure	Cytosolic carboxypeptidase 2	Q5U5Z8	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.225 Low confidence Statistical Significance 0.0039 Supporting Reference Compounds 1 E-value 30.5169
Click to view 3D structure	Dihydrofolate reductase	P0ABQ4	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.244 Low confidence Statistical Significance 0.0366 Supporting Reference Compounds 92 E-value 284.928
Click to view 3D structure	Dihydrofolate reductase	P00374	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.244 Low confidence Statistical Significance 0.1186 Supporting Reference Compounds 156 E-value 923.681
Click to view 3D structure	Pyridoxine-5'-phosphate oxidase	Q9NVS9	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.213 Low confidence Statistical Significance 2.80e-04 Supporting Reference Compounds 1 E-value 2.17978
Click to view 3D structure	Bifunctional dihydrofolate reductase-thymidylate synthase	Q27713	Plasmodium berghei str. ANKA	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.233 Low confidence Statistical Significance 0.0077 Supporting Reference Compounds 14 E-value 60.3331
Click to view 3D structure	G-prodeshotein coupled receptor 4	P46093	Humans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.22 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 9 E-value 14.9471
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.231 Low confidence Statistical Significance 0.8523 Supporting Reference Compounds 793 E-value 6635.32
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.21 Low confidence Statistical Significance 0.9317 Supporting Reference Compounds 1498 E-value 7253.13
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.233 Low confidence Statistical Significance 0.7239 Supporting Reference Compounds 553 E-value 5635.5
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.244 Low confidence Statistical Significance 0.5664 Supporting Reference Compounds 425 E-value 4409.3
Click to view 3D structure	Dihydrofolate reductase	P04174	Neisseria gonorrhoeae	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.217 Low confidence Statistical Significance 0.0085 Supporting Reference Compounds 12 E-value 65.9383
Click to view 3D structure	C-C chemokine receptor type 1	P32246	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.286 Low confidence Statistical Significance 0.1975 Supporting Reference Compounds 54 E-value 1537.76
Click to view 3D structure	Metabotropic glutamate receptor 5	P31424	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.211 Low confidence Statistical Significance 0.2146 Supporting Reference Compounds 68 E-value 1670.41
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.286 Low confidence Statistical Significance 0.416 Supporting Reference Compounds 205 E-value 3238.84
Click to view 3D structure	Vacuolar aminopeptidase 1	P14904	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0045 Supporting Reference Compounds 1 E-value 34.9543
Click to view 3D structure	Acetyl-CoA carboxylase	Q3V4E6	Zea mays	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0072 Supporting Reference Compounds 1 E-value 56.1293
Click to view 3D structure	Metabotropic glutamate receptor 5	P41594	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.211 Low confidence Statistical Significance 0.2862 Supporting Reference Compounds 89 E-value 2228.36
Click to view 3D structure	Dihydrofolate reductase	Q920D2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.244 Low confidence Statistical Significance 0.1099 Supporting Reference Compounds 82 E-value 855.252
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.217 Low confidence Statistical Significance 0.9053 Supporting Reference Compounds 1660 E-value 7047.61
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.217 Low confidence Statistical Significance 0.8723 Supporting Reference Compounds 1029 E-value 6791.02
Click to view 3D structure	Macrophage colony-stimulating factor 1 receptor	P07333	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.22 Low confidence Statistical Significance 0.8548 Supporting Reference Compounds 833 E-value 6654.32
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.212 Low confidence Statistical Significance 0.6267 Supporting Reference Compounds 303 E-value 4879.04
Click to view 3D structure	Dihydrofolate reductase	P16184	Pneumocystis carinii	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.244 Low confidence Statistical Significance 0.1247 Supporting Reference Compounds 62 E-value 970.624
Click to view 3D structure	Bifunctional dihydrofolate reductase-thymidylate synthase	Q07422	Toxoplasma gondii	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.244 Low confidence Statistical Significance 0.1645 Supporting Reference Compounds 89 E-value 1280.62