Nerol Details
:
IUPAC Name
(2Z)-3,7-dimethylocta-2,6-dien-1-ol
:Chemical Class
:CAS Registry Number
106-25-2
:Description
:Fragrance Type
sweet
Physical and Chemical properties
| PUBCHEM ID | 643820 |
| Molecular Weight (g/mol) | 154.249 |
| Molecular Formula | C10H18O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| IUPAC Name | (2Z)-3,7-dimethylocta-2,6-dien-1-ol |
| Canonical SMILES | C/C(C)=CCC/C(C)=C/CO |
| PUBCHEM IUPAC INCHIKEY | GLZPCOQZEFWAFX-YFHOEESVSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.555 |
Absorption and Metabolism information
| XLOGP3 AA | 2.9 |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.934 |
| EXT CYP2D6#Prediction | 0 |
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 | 3.92477 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 |
