Butyl 3-ketobutanoate Details
:
IUPAC Name
Butylacetoacetate
:Chemical Class
:CAS Registry Number
591-60-6
:Description
:Fragrance Type
fermented fruit??????
Physical and Chemical properties
| PUBCHEM ID | 11576 |
| Molecular Weight (g/mol) | 158.2 |
| Molecular Formula | C8H14O3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| IUPAC Name | Butylacetoacetate |
| Canonical SMILES | CCCCOC(=O)CC(C)=O |
| PUBCHEM IUPAC INCHIKEY | REIYHFWZISXFKU-UHFFFAOYSA-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 | 0 |
| AlogP98 | 1.26 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-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 | 2.28446 |
| 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 | 591-60-6 | |||||
| 2 | 591-60-6 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 591-60-6 | Butyl 3-ketobutanoate |
Compound Image
2D Structure
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