Farnesyl Acetone Details
:
IUPAC Name
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
:Chemical Class
Sesquiterpene
:CAS Registry Number
1117-52-8
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 1711945 |
| Molecular Weight (g/mol) | 262.43 |
| Molecular Formula | C18H30O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 9 |
| IUPAC Name | (5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one |
| Canonical SMILES | C/C(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)=O |
| PUBCHEM IUPAC INCHIKEY | LTUMRKDLVGQMJU-IUBLYSDUSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -3.547 |
Absorption and Metabolism information
| XLOGP3 AA | 5.6 |
| CACTVS TPSA | 17.1 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 5.586 |
| 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 | 4.05123 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 | 1117-52-8 | |||||
| 2 | 1117-52-8 | NA | NA | Antimicrobial activity Propionibacterium acnes ATCC 11827 after 2 days by broth dilution method | Active | 8158169 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 1117-52-8 | Farnesyl Acetone |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Periwinkle, Sadabahar, Sadafuli | Dhawal | Catharanthus roseus dhawal essential oil | |
| 2 | Blackcurrant | Ribes nigrum essential oil |
Compound Image
2D Structure
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