2,6-Octadienal Details
:
IUPAC Name
(2E,6E)-octa-2,6-dienal
:Chemical Class
Monoterpenoids
:CAS Registry Number
:Description
:Fragrance Type
fresh, citrusy, and slightly fatty
Physical and Chemical properties
| PUBCHEM ID | 6365761 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 124.18 |
| Molecular Formula | C8H12O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| IUPAC Name | (2E,6E)-octa-2,6-dienal |
| Canonical SMILES | C/C=C/CC/C=C/C=O |
| PUBCHEM IUPAC INCHIKEY | CBXNRMOWVZUZQA-BLWKUPHCSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 1.8 |
| CACTVS TPSA | 17.1 Ų |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 2.297 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 1.99993 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | FALSE |
| 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. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|
Compound Image
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2D Structure
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