Beta-Ionone Details
: IUPAC Name
(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
:Chemical Class
Ketone
:CAS Registry Number
79-77-6
:Description
:Fragrance Type
fruity
Physical and Chemical properties
| PUBCHEM ID | 638014 |
| Molecular Weight (mg/mol) | 192.297 |
| Molecular Formula | C13H20O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| IUPAC Name | (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one |
| Canonical SMILES | CC(=O)/C=C/C1=C(C)/CCCC1(C)C |
| PUBCHEM IUPAC INCHIKEY | PSQYTAPXSHCGMF-BQYQJAHWSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -1.482 |
Absorption and Metabolism information
| XLOGP3 AA | 2.9 |
| CACTVS TPSA | 17.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.355 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-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 | 0.71153 g/kg_body_weight |
| Ocular Irritancy | None |
| 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 | 79-77-6 | |||||
| 2 | 79-77-6 | |||||
| 3 | 79-77-6 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 79-77-6 | Beta-Ionone |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Garden heliotrope | Galium odoratum essential oil |
Compound Image
2D Structure
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