Geranyl Acetone Details
:
IUPAC Name
(5E)-6,10-dimethylundeca-5,9-dien-2-one
:Chemical Class
Monoterpene
:CAS Registry Number
3796-70-1
:Description
:Fragrance Type
magnolia
Physical and Chemical properties
| PUBCHEM ID | 1549778 |
| Molecular Weight (g/mol) | 194.313 |
| Molecular Formula | C13H22O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| IUPAC Name | (5E)-6,10-dimethylundeca-5,9-dien-2-one |
| Canonical SMILES | C/C(C)=CCC/C(C)=C/CCC(C)=O |
| PUBCHEM IUPAC INCHIKEY | HNZUNIKWNYHEJJ-FMIVXFBMSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.681 |
Absorption and Metabolism information
| XLOGP3 AA | 3.7 |
| CACTVS TPSA | 17.1 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.759 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 2.74426 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 | 3796-70-1 | |||||
| 2 | 3796-70-1 | |||||
| 3 | 3796-70-1 | |||||
| 4 | 3796-70-1 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 3796-70-1 | Geranyl Acetone |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Kuth | Saussurea lappa essential oil | ||
| 2 | Garden heliotrope | Galium odoratum essential oil | ||
| 3 | Aromita | Acacia caven essential oil | ||
| 4 | Goatweed | Ageratum conyzoides essential oil | ||
| 5 | Yellow bugle | Ajuga chamaepitys essential oil | ||
| 6 | Lemon verbena | Aloysia citrodora essential oil |
Compound Image
2D Structure
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