Citronellol Details
:
IUPAC Name
3,7-dimethyloct-6-en-1-ol
:Chemical Class
Monoterpene
:CAS Registry Number
106-22-9
:Description
:Fragrance Type
rose
Physical and Chemical properties
| PUBCHEM ID | 8842 |
| Molecular Weight (g/mol) | 156.265 |
| Molecular Formula | C10H20O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| IUPAC Name | 3,7-dimethyloct-6-en-1-ol |
| Canonical SMILES | C/C(C)=CCCC(C)CCO |
| PUBCHEM IUPAC INCHIKEY | QMVPMAAFGQKVCJ-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.426 |
Absorption and Metabolism information
| XLOGP3 AA | 3.2 |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.049 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 5.47809 g/kg_body_weight |
| Ocular Irritancy | None |
| 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 |
