Thymol Details
:
IUPAC Name
5-methyl-2-propan-2-ylphenol
:Chemical Class
Alcohol
:CAS Registry Number
89-83-8
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 6989 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 150.218 |
| Molecular Formula | C10H14O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| IUPAC Name | 5-methyl-2-propan-2-ylphenol |
| Canonical SMILES | Cc1ccc(C(C)C)c(O)c1 |
| PUBCHEM IUPAC INCHIKEY | MGSRCZKZVOBKFT-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -2.364 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.268 |
| 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 | 0.524383 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes | GPT,ELN,ELANE,ACHE,TRPA1,AKR1A1,ALDH9A1,TRPV3,DSPP |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Severe |
| Environmental hazards | not classified |
Compound Biological Activity
Plant Variety and Essential oils
Compound Image
2D Structure
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