2,4-Dimethyl crotonaldehyde Details
:
IUPAC Name
2-Methyl-2-pentenal
:Chemical Class
Aldehyde
:CAS Registry Number
14250-96-5
:Description
:Fragrance Type
fruity aroma
Physical and Chemical properties
| PUBCHEM ID | 12177 |
| Molecular Weight (g/mol) | 98.146 |
| Molecular Formula | C6H10O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| IUPAC Name | 2-Methyl-2-pentenal |
| Canonical SMILES | CC/C=C(C)/C=O |
| PUBCHEM IUPAC INCHIKEY | IDEYZABHVQLHAF-GQCTYLIASA-N |
| Solubility Level | 4 |
| Vapour Pressure | 1.023 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 20.23 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.819 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-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 | 1.32872 |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
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 | 14250-96-5 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 14250-96-5 | 2,4-Dimethyl crotonaldehyde |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)