ChemFOnt: Showing chemical card for 2-Ethyl-3,(5 or 6)-dimethylpyrazine (CFc000013432)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:48 UTC

Chemfont ID

CFc000013432

Molecule Identification

Common Name

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

Definition

3-Ethyl-2,5-dimethylpyrazine is found in coffee and coffee products. 3-Ethyl-2,5-dimethylpyrazine is isolated from coffee. 2-Ethyl-3,(5 or 6)-dimethylpyrazine is a constituent of numerous cooked foods. 3-Ethyl-2,5-dimethylpyrazine is organoleptic agent with nutty roasted odour.

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 Weight

136.1943

Monoisotopic Molecular Weight

136.100048394

IUPAC Name

3-ethyl-2,5-dimethylpyrazine

Traditional Name

3-ethyl-2,5-dimethylpyrazine

CAS Registry Number

27043-05-6

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

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032276)
Cytoplasm (HMDB: HMDB0032276)

Source

Exogenous

Exogenous (HMDB: HMDB0032276)

Process

Not Available

Role

Not Available

Physical Properties

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

External Links

HMDB ID

HMDB0032276

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020022

KNApSAcK ID

C00052678

Chemspider ID

24145

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25916

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Ethyl-3,(5 or 6)-dimethylpyrazine (CFc000013432)

MOL for CFc000013432 (2-Ethyl-3,(5 or 6)-dimethylpyrazine)

3D MOL for CFc000013432 (2-Ethyl-3,(5 or 6)-dimethylpyrazine)

3D SDF for CFc000013432 (2-Ethyl-3,(5 or 6)-dimethylpyrazine)

3D-SDF for CFc000013432 (2-Ethyl-3,(5 or 6)-dimethylpyrazine)

PDB for CFc000013432 (2-Ethyl-3,(5 or 6)-dimethylpyrazine)

3D PDB for CFc000013432 (2-Ethyl-3,(5 or 6)-dimethylpyrazine)

SMILES for CFc000013432 (2-Ethyl-3,(5 or 6)-dimethylpyrazine)

INCHI for CFc000013432 (2-Ethyl-3,(5 or 6)-dimethylpyrazine)

Structure for CFc000013432 (2-Ethyl-3,(5 or 6)-dimethylpyrazine)

3D Structure for CFc000013432 (2-Ethyl-3,(5 or 6)-dimethylpyrazine)