Diethyl malonate Details
:
IUPAC Name
:Chemical Class
:CAS Registry Number
105-53-3
:Description
:Fragrance Type
fruity
Physical and Chemical properties
| PUBCHEM ID | 7761 |
| Molecular Weight (g/mol) | 160.173 |
| Molecular Formula | C7H12O4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 4 |
| IUPAC Name | |
| Canonical SMILES | CCOC(=O)CC(=O)OCC |
| PUBCHEM IUPAC INCHIKEY | IYXGSMUGOJNHAZ-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -0.591 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 39.42 |
| BBB Level | 3 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 0.754 |
| 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 | Non-Toxic |
| Rat Oral LD50 | 4.60197 |
| 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 | 105-53-3 | CBR3 | Mus musculus | diethyl malonate results in increased expression of CBR3 mRNA | increases^expression | 21382384 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 105-53-3 | Diethyl malonate |
Compound Image
2D Structure
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