(E)-Nerolidol Details
:
IUPAC Name
(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
:Chemical Class
Sesquiterpene
:CAS Registry Number
3790-78-1
:Description
:Fragrance Type
rose
Physical and Chemical properties
| PUBCHEM ID | 5320128 |
| Molecular Weight (g/mol) | 222.366 |
| Molecular Formula | C15H26O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 7 |
| IUPAC Name | (6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol |
| Canonical SMILES | C=CC(C)(O)CC/C=C(C)/CC/C=C(C)/C |
| PUBCHEM IUPAC INCHIKEY | FQTLCLSUCSAZDY-KAMYIIQDSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -2.905 |
Absorption and Metabolism information
| XLOGP3 AA | 4.6 |
| CACTVS TPSA | 20.2 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 4.561 |
| 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 | 3.19125 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 |
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