AromaDb: A Database of Plant's Aroma Molecules

3-Ethyl-2,6-Dimethylpyrazine Details

: IUPAC Name
3-ethyl-2,5-dimethylpyrazine
:Chemical Class
:CAS Registry Number
13360-65-1
:Description

:Fragrance Type
balsamic

Physical and Chemical properties

PUBCHEM ID 25916
CAS Registry Number 0.0
Aroma Threshold 0.0
Molecular Weight (g/mol) 136.194
Molecular Formula C8H12N2
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 1
IUPAC Name 3-ethyl-2,5-dimethylpyrazine
Canonical SMILES CCc1nc(C)cnc1C
PUBCHEM IUPAC INCHIKEY WHMWOHBXYIZFPF-UHFFFAOYSA-N
Solubility Level 4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA 25.8
BBB Level 2
Absorption Level 0
EXT PPB#Prediction 0
AlogP98 1.043
EXT CYP2D6#Prediction 0

Toxicological Information

Mouse Female FDA Single-Carcinogen
Mouse Male FDA Multi-Carcinogen
Rat Female FDA Multi-Carcinogen
Rat Male FDA Multi-Carcinogen
Ames Prediction Non-Mutagen
Developmental / Reproductive Toxicity Non-Toxic
Rat Oral LD50 0.622477 g/kg_body_weight
Ocular Irritancy Severe
Hepatotoxic#Prediction 1
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction Non-Degradable

Hazard(s) Identification

Physical hazards not classified
Health hazards Mild
Environmental hazards not classified
About Table Headings

Compound Biological Activity

Serial No. Activity Name DetailsReferences (PubMed)Other details EPA (U.S) Clinical Trials (U.S. NIH)
1 13360-65-1 3-Ethyl-2,6-Dimethylpyrazine

Plant Variety and Essential oils

Serial No. Plant NameVariety NameEssential OilCompound Percentage
1 Vetiver, Khus Gulabi Vetiveria zizanoides gulabi essential oil
2 Vetiver, Khus Kesari Vetiveria zizanoides Kesari essential oil

Compound Image


2D Structure

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