2,4-Dimethyl-2-pentenoic acid Details
:
IUPAC Name
2,4-dimethylpent-2-enoic acid
:Chemical Class
Acid
:CAS Registry Number
3876-52-6
:Description
:Fragrance Type
sweet
Physical and Chemical properties
| PUBCHEM ID | 53422899 |
| Molecular Weight (g/mol) | 128.173 |
| Molecular Formula | C7H12O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 9 |
| IUPAC Name | |
| Canonical SMILES | C/C(=CC(C)C)C(=O)O |
| PUBCHEM IUPAC INCHIKEY | DMHLGGQHOSTMJG-GQCTYLIASA-N |
| Solubility Level | 4 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 26.3 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.049 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 1.13734 |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 1 |
| 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 | 3876-52-6 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 3876-52-6 | 2,4-Dimethyl-2-pentenoic acid |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)