Myrtenyl acetate Details
:
IUPAC Name
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
:Chemical Class
Monoterpene
:CAS Registry Number
:Description
:Fragrance Type
Herbal fresh sweet fruity citrus
Physical and Chemical properties
| PUBCHEM ID | 11435490 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 194.27 |
| Molecular Formula | " C12H18O2" |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| IUPAC Name | [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate |
| Canonical SMILES | CC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C |
| PUBCHEM IUPAC INCHIKEY | BKATZVAUANSCKN-GHMZBOCLSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 2.2 |
| CACTVS TPSA | "26.3 Ų " |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | FALSE |
| AlogP98 | 2.161 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 3.98059 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | FALSE |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
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Compound Image
2D Structure
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