(E)-Beta-Damascone Details
:
IUPAC Name
(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
:Chemical Class
Alcohol
:CAS Registry Number
:Description
beta-Damascone is found in tea. beta-Damascone is a constituent of tea and rose oils.
:Fragrance Type
Tea
Physical and Chemical properties
| PUBCHEM ID | 5374527 |
| Molecular Weight (g/mol) | 192.297 |
| Molecular Formula | C13H20O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| IUPAC Name | (E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one |
| Canonical SMILES | C/C=C/C(=O)/C1=C(C)/CCCC1(C)C |
| PUBCHEM IUPAC INCHIKEY | BGTBFNDXYDYBEY-FNORWQNLSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -1.337 |
Absorption and Metabolism information
| XLOGP3 AA | 3.5 |
| CACTVS TPSA | 17.1 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.987 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 0.661938 g/kg_body_weight |
| Ocular Irritancy | Severe |
| 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 |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | ||||||
| 2 | ||||||
| 3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | (E)-Beta-Damascone |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Starflower | Borago officinalis essential oil | ||
| 2 | Snowbell | styrax officinalis essential oil |
Compound Image
-Beta-Damascone.png)
2D Structure
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