2,3,5-Trimethylpyrazine Details
:
IUPAC Name
2,3,5-trimethylpyrazine
:Chemical Class
:CAS Registry Number
14667-55-1
:Description
:Fragrance Type
baked potato
Physical and Chemical properties
| PUBCHEM ID | 26808 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 122.168 |
| Molecular Formula | C7H10N2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| IUPAC Name | 2,3,5-trimethylpyrazine |
| Canonical SMILES | Cc1cnc(C)c(C)n1 |
| PUBCHEM IUPAC INCHIKEY | IAEGWXHKWJGQAZ-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -1.01 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 25.8 |
| BBB Level | 2 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 0.376 |
| 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 | 1.00226 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 |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 14667-55-1 | 2,3,5-Trimethylpyrazine |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Vetiver, Khus | Gulabi | Vetiveria zizanoides gulabi essential oil |
Compound Image
2D Structure
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