(E)-Beta-Ocimene Details
: IUPAC Name
(3E)-3,7-dimethylocta-1,3,6-triene
:Chemical Class
Monoterpene
:CAS Registry Number
3779-61-1
:Description
Ocimene refers to several isomeric hydrocarbons. The ocimenes are monoterpenes found within a variety of plants and fruits. alpha-Ocimene and the two beta-ocimenes differ in the position of the isolated double bond: it is terminal in the alpha isomer.
:Fragrance Type
citrus
Physical and Chemical properties
| PUBCHEM ID | 5281553 |
| Molecular Weight (mg/mol) | 136.234 |
| Molecular Formula | C10H16 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 3 |
| IUPAC Name | (3E)-3,7-dimethylocta-1,3,6-triene |
| Canonical SMILES | C=C/C(C)=C/C/C=C(C)/C |
| PUBCHEM IUPAC INCHIKEY | IHPKGUQCSIINRJ-CSKARUKUSA-N |
| Solubility Level | 3 |
| Vapour Pressure | 0.017 |
Absorption and Metabolism information
| XLOGP3 AA | 4.3 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.634 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Single-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 | 1.21143 g/kg_body_weight |
| Ocular Irritancy | Moderate |
| 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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