carvacrol methyl ether Details
:
IUPAC Name
2-methoxy-1-methyl-4-propan-2-ylbenzene
:Chemical Class
Monoterpene
:CAS Registry Number
:Description
:Fragrance Type
spicy, herbal aroma
Physical and Chemical properties
| PUBCHEM ID | 80790 |
| Molecular Weight (g/mol) | 164.24 |
| 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 | CC1=C(C=C(C=C1)C(C)C)OC |
| PUBCHEM IUPAC INCHIKEY | YVLHTQPPMZOCOW-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 3.9 |
| CACTVS TPSA | 9.2 Ų |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 3.493 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 0.411958 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | TRUE |
| 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
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| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Antioxidant | 38 | https://www.sciencedirect.com/science/article/pii/S0023643820304916 | carvacrol methyl ether |
Compound Image
2D Structure
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