alpha-Amylcinnamyl alcohol Details
: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
3777-69-3
:Description
:Fragrance Type
floral
Physical and Chemical properties
| PUBCHEM ID | 31209 |
| Molecular Weight (mg/mol) | 202.298 |
| Molecular Formula | C9H14O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| IUPAC Name | |
| Canonical SMILES | CCCCCc1ccco1 |
| PUBCHEM IUPAC INCHIKEY | YVBAUDVGOFCUSG-UHFFFAOYSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -2.636 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 46.53 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 4.22 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 4.53243 |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Severe |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 3777-69-3 | |||||
| 2 | 3777-69-3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 3777-69-3 | alpha-Amylcinnamyl alcohol |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)