(E,E)-3,5-octadien-2-one Details
: IUPAC Name
octa-3,5-dien-2-one
:Chemical Class
Ketone
:CAS Registry Number
:Description
:Fragrance Type
herbaceous
Physical and Chemical properties
| PUBCHEM ID | 181575 |
| Molecular Weight (mg/mol) | 124.184 |
| Molecular Formula | C8H12O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| IUPAC Name | octa-3,5-dien-2-one |
| Canonical SMILES | CC/C=C/C=C/C(C)=O |
| PUBCHEM IUPAC INCHIKEY | LWRKMRFJEUFXIB-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | 0.147 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 17.07 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 1.919 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Single-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 0.785169 |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | (E,E)-3,5-octadien-2-one |
Compound Image
-3,5-octadien-2-one.png)
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)