Methyl Carvacrol Details
:
IUPAC Name
2-methoxy-1-methyl-4-propan-2-ylbenzene
:Chemical Class
:CAS Registry Number
6379-73-3
:Description
:Fragrance Type
carrot
Physical and Chemical properties
| PUBCHEM ID | 80790 |
| Molecular Weight (g/mol) | 164.244 |
| Molecular Formula | C11H16O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| IUPAC Name | 2-methoxy-1-methyl-4-propan-2-ylbenzene |
| Canonical SMILES | COc1cc(C(C)C)ccc1C |
| PUBCHEM IUPAC INCHIKEY | YVLHTQPPMZOCOW-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.419 |
Absorption and Metabolism information
| XLOGP3 AA | 3.4 |
| CACTVS TPSA | 9.2 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.493 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 0.428163 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 6379-73-3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 6379-73-3 | Methyl Carvacrol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Lemon beebalm, Lemon mint | Monarda citriodora essential oil | ||
| 2 | Chaerophyllum villosum | Chaerophyllum villosum essential oil | ||
| 3 | Chaerophyllum villosum | Chaerophyllum villosum essential oil | ||
| 4 | Satureja hortensis | Satureja hortensis essential oil |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)