Alpha-Thujene Details
: IUPAC Name
(5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-ene
:Chemical Class
Monoterpene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 12444322 |
| Molecular Weight (mg/mol) | 136.234 |
| Molecular Formula | C10H16 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| IUPAC Name | (5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-ene |
| Canonical SMILES | C/C1=C/CC2(C(C)C)CC12 |
| PUBCHEM IUPAC INCHIKEY | KQAZVFVOEIRWHN-RGURZIINSA-N |
| Solubility Level | 3 |
| Vapour Pressure | 0.228 |
Absorption and Metabolism information
| XLOGP3 AA | 2.8 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.872 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-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 | 0.275002 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
