(E)-Beta-Farnesene Details
: IUPAC Name
(6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene
:Chemical Class
Sesquiterpene
:CAS Registry Number
18794-84-8
:Description
Trans-beta-farnesene, also known as (e)-b-Farnesene or (e)-7, 11-Dimethyl-3-methylenedodeca-1, 6, 10-triene, is classified as a member of the Sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Trans-beta-farnesene is a hydrocarbon lipid molecule.
:Fragrance Type
citrus
Physical and Chemical properties
| PUBCHEM ID | 5281517 |
| Molecular Weight (mg/mol) | 204.351 |
| Molecular Formula | C15H24 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 7 |
| IUPAC Name | (6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene |
| Canonical SMILES | C=CC(=C)CC/C=C(C)/CC/C=C(C)/C |
| PUBCHEM IUPAC INCHIKEY | JSNRRGGBADWTMC-NTCAYCPXSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -1.8 |
Absorption and Metabolism information
| XLOGP3 AA | 6.2 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 5.514 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 5.75277 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 |
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