ContaminantDB: 2,3-DIETHYLPYRAZINE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:00:44 UTC

Update Date

2016-11-09 01:09:31 UTC

Accession Number

CHEM005332

Identification

Common Name

2,3-DIETHYLPYRAZINE

Class

Small Molecule

Description

2,3-Diethylpyrazine 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. 2,3-Diethylpyrazine is a moderately basic compound (based on its pKa). 2,3-Diethylpyrazine is a green, hazelnut, and nutty-tasting compound. Outside of the human body, 2,3-diethylpyrazine has been detected, but not quantified in a few different foods such as cereals and cereal products, nuts, and potato. It occurs naturally in asparagus, black or green tea, crispbread, malt, shrimp, soya, squid, Swiss cheeses, French fries, malt, peated malt, roasted barley, wild rice (Zizania aquatica), and wort. This could make 2,3-diethylpyrazine a potential biomarker for the consumption of these foods. 2,3-Diethylpyrazine is an alkylpyrazine. These are chemical compounds based on pyrazine with different substitution patterns and are formed during the cooking of some foods via Maillard reactions. 2,3-Diethylpyrazine is a flavour component in cooked foods (e.g. baked potato, wheat bread, and roasted filbert). 2,3-Diethylpyrazine is a flavouring ingredient, additive, and odorant in foods such as cereals and products such as cigarettes. 2,3-Diethylpyrazine is a component of the aroma of roasted sesame seeds.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
23-Diethyl-pyrazine	ChEMBL, HMDB
2,3-Diethyl-pyrazine	HMDB
FEMA 3136	HMDB

Chemical Formula

C₈H₁₂N₂

Average Molecular Mass

136.194 g/mol

Monoisotopic Mass

136.100 g/mol

CAS Registry Number

15707-24-1

IUPAC Name

2,3-diethylpyrazine

Traditional Name

pyrazine, 2,3-diethyl-

SMILES

CCC1=C(CC)N=CC=N1

InChI Identifier

InChI=1S/C8H12N2/c1-3-7-8(4-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3

InChI Key

GZXXANJCCWGCSV-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	32.4 g/L	ALOGPS
logP	1.73	ALOGPS
logP	1.2	ChemAxon
logS	-0.62	ALOGPS
pKa (Strongest Basic)	1.41	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	2	ChemAxon
Refractivity	40.18 m³·mol⁻¹	ChemAxon
Polarizability	15.59 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3900000000-632b99b7e87a915b4240	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-000i-0900000000-f5eb10a8f15c4923e0b9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-000i-0900000000-766afff92c4203e27f27	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-0079-0900000000-3edb90f2f3e68d0fd3b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-00di-1900000000-73547ccd99c8414f21b3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, positive	splash10-00di-3900000000-290ba86f424c2049b2f5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-00di-5900000000-9a3267f0fd30876ee48e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 11V, positive	splash10-00dl-9600000000-c7b334c86fbc51f29b2c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 9V, positive	splash10-05fr-2900000000-5cf9177dd5e77f983d30	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 9V, positive	splash10-0006-9000000000-2286a1314a31b4e9efc5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 9V, positive	splash10-0f6x-9500000000-80eaf5f7c84246242cd8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 9V, positive	splash10-0006-9000000000-74acb49ed27175f1637c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-60c98f58870260d3be59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-31392493cb04841ac3b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f7o-9100000000-3256c420e403e713b353	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-2b131ade42f8eb780381	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-86d476518bbf5b35aca9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9700000000-e88ba82d6f2c4881000c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-ac299646e14f1770c4b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2900000000-2e9fa731e0892027a125	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-0fca251c70e9a6e5bb30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-c87d0c2a7815092d2a6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-0900000000-e5c97fa550723466bc20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-8900000000-6227a4d53f06cb573bb6	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0079-9800000000-d2289576e8614fdc02d5	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

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0041253

FooDB ID

FDB021161

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Alkylpyrazine

Chemspider ID

25552

ChEBI ID

Not Available

PubChem Compound ID

27458

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

2,3-DIETHYLPYRAZINE (CHEM005332)

Structure for CHEM005332: 2,3-DIETHYLPYRAZINE