| Pubchem ID | 90473619 |
|---|---|
| CAS | 57082-24-3 |
| IUPAC name | [(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl] acetate |
| Synonyms | Caryophyllene acetate|beta-Caryophyllene alcohol acetate|Caryophyllen acetate |
| Categories | Not Categorized |
| SMILES | CC(=O)OC12CCCC(C1)(CCC3C2CC3(C)C)C |
| InCheykey | InChI=1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3/t13-,14+,16+,17-/m1/s1 |
| Natural | nan |
| E No. | - |
| GHS Siginal | Warning |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 264.409 | 0 | 2 | 2 | 26.3 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Low Solubility | Binder | High | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |