Thymol acetate Details
:
IUPAC Name
(5-methyl-2-propan-2-ylphenyl) acetate
:Chemical Class
Monoterpene
:CAS Registry Number
:Description
:Fragrance Type
Sweet, herbaceous
Physical and Chemical properties
| PUBCHEM ID | 68252 |
| Molecular Weight (g/mol) | 192.25 |
| Molecular Formula | " C12H16O2" |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| IUPAC Name | (5-methyl-2-propan-2-ylphenyl) acetate |
| Canonical SMILES | CC1=CC(=C(C=C1)C(C)C)OC(=O)C |
| PUBCHEM IUPAC INCHIKEY | WFMIUXMJJBBOGJ-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 3 |
| CACTVS TPSA | " 26.3 Ų" |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 3.276 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Non-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 2.52211 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 | Mild |
| 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 | Anthelmintic effect | 28977246 | Thymol acetate |
Compound Image
2D Structure
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