Linalyl Acetate Details
: IUPAC Name
3,7-dimethylocta-1,6-dien-3-yl acetate
:Chemical Class
Monoterpene
:CAS Registry Number
115-95-7
:Description
:Fragrance Type
fruity
Physical and Chemical properties
| PUBCHEM ID | 8294 |
| Molecular Weight (mg/mol) | 196.286 |
| Molecular Formula | C12H20O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| IUPAC Name | 3,7-dimethylocta-1,6-dien-3-yl acetate |
| Canonical SMILES | C=CC(C)(CC/C=C(C)/C)OC(C)=O |
| PUBCHEM IUPAC INCHIKEY | UWKAYLJWKGQEPM-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.193 |
Absorption and Metabolism information
| XLOGP3 AA | 3.3 |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 3.114 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 2.77443 g/kg_body_weight |
| Ocular Irritancy | Mild |
| 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 |
