(E,E)-Farnesol Details
: IUPAC Name
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
:Chemical Class
Sesquiterpene
:CAS Registry Number
106-28-5
:Description
:Fragrance Type
Flower
Physical and Chemical properties
| PUBCHEM ID | 445070 |
| Molecular Weight (mg/mol) | 222.366 |
| Molecular Formula | C15H26O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 7 |
| IUPAC Name | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol |
| Canonical SMILES | C/C(C)=CCC/C(C)=C/CC/C(C)=C/CO |
| PUBCHEM IUPAC INCHIKEY | CRDAMVZIKSXKFV-YFVJMOTDSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -3.325 |
Absorption and Metabolism information
| XLOGP3 AA | 4.8 |
| CACTVS TPSA | 20.2 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 4.76 |
| 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 | Toxic |
| Rat Oral LD50 | 5.96636 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NR1H4 , RDH16 , ISYNA1 , HMGCR , MAOB , AKR1B10 , AKR1C3 , IVL , CACNA1B , MVK , PCYT1A , FDFT1 , RHOA , RELA , IL6 , NR1H2 , ESR1 , NR1H3 , MAP2K1 , MAPK1 , GSR , PPARA , NFKB1 , BAK1 , TLR6 |
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 | 106-28-5 | |||||
| 2 | 106-28-5 | |||||
| 3 | 106-28-5 | |||||
| 4 | 106-28-5 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 106-28-5 | (E,E)-Farnesol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Curry tree | Murraya koenigii essential oil | ||
| 2 | Blackcurrant | Ribes nigrum essential oil | ||
| 3 | Frangipani | Plumeria obtusa essential oil | ||
| 4 | Frangipani | Plumeria obtusa essential oil |
Compound Image
-Farnesol.png)
2D Structure
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