ChemFOnt: Showing chemical card for 2-ethyl-6(or 5)-methylpyrazine (CFc000337336)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:31:02 UTC

Chemfont ID

CFc000337336

Molecule Identification

Common Name

2-ethyl-6(or 5)-methylpyrazine

Definition

Flavouring compound [Flavornet]

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-ETHYL-3-methyl pyrazine	HMDB
2-Ethyl-3-methyl-pyrazine	HMDB
2-Methyl-3-ethylpyrazine	HMDB
3-Ethyl-2-methylpyrazine	HMDB
FEMA 3155	HMDB
Pyrazine, 3-ethyl-2-methyl	HMDB

Chemical Formula

C₇H₁₀N₂

Average Molecular Weight

122.1677

Monoisotopic Molecular Weight

122.08439833

IUPAC Name

2-ethyl-3-methylpyrazine

Traditional Name

pyrazine, 2-ethyl-3-methyl-

CAS Registry Number

33504-66-4

SMILES

CCC1=NC=CN=C1C

InChI Identifier

InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3

InChI Key

LNIMMWYNSBZESE-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

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Sweat

Disposition

Source

Exogenous

Exogenous (FooDB: )

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	81.7 g/L	ALOGPS
logP	1.2	ALOGPS
logP	0.5	ChemAxon
logS	-0.17	ALOGPS
pKa (Strongest Basic)	1.52	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	35.55 m³·mol⁻¹	ChemAxon
Polarizability	13.67 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

External Links

HMDB ID

HMDB0041254

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021162

KNApSAcK ID

Not Available

Chemspider ID

25551

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

27457

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-ethyl-6(or 5)-methylpyrazine (CFc000337336)

MOL for CFc000337336 (2-ethyl-6(or 5)-methylpyrazine)

3D MOL for CFc000337336 (2-ethyl-6(or 5)-methylpyrazine)

3D SDF for CFc000337336 (2-ethyl-6(or 5)-methylpyrazine)

3D-SDF for CFc000337336 (2-ethyl-6(or 5)-methylpyrazine)

PDB for CFc000337336 (2-ethyl-6(or 5)-methylpyrazine)

3D PDB for CFc000337336 (2-ethyl-6(or 5)-methylpyrazine)

SMILES for CFc000337336 (2-ethyl-6(or 5)-methylpyrazine)

INCHI for CFc000337336 (2-ethyl-6(or 5)-methylpyrazine)

Structure for CFc000337336 (2-ethyl-6(or 5)-methylpyrazine)

3D Structure for CFc000337336 (2-ethyl-6(or 5)-methylpyrazine)