Bibutyryl Details
:
IUPAC Name
4,5-Octanedione
:Chemical Class
:CAS Registry Number
5455-24-3
:Description
:Fragrance Type
buttery aroma
Physical and Chemical properties
| PUBCHEM ID | 138508 |
| Molecular Weight (g/mol) | 142.2 |
| Molecular Formula | C8H14O2 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| IUPAC Name | 4,5-Octanedione |
| Canonical SMILES | CCCC(=O)C(=O)CCC |
| PUBCHEM IUPAC INCHIKEY | XYZAPOXYXNIBEU-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -0.445 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 40.46 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.018 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 3.98446 |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 1 |
| 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 | 5455-24-3 | |||||
| 2 | 5455-24-3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 5455-24-3 | Bibutyryl |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)