3,4-Dioxohexane Details
:
IUPAC Name
3,4-Hexanedione
:Chemical Class
Alkane
:CAS Registry Number
4437-51-8
:Description
:Fragrance Type
NA
Physical and Chemical properties
| PUBCHEM ID | 62539 |
| Molecular Weight (g/mol) | 114.146 |
| Molecular Formula | C6H10O2 |
| Hydrogen Bond Donor Count | NA |
| Hydrogen Bond Acceptor Count | NA |
| Rotatable Bond Count | NA |
| IUPAC Name | 3,4-Hexanedione |
| Canonical SMILES | CCC(=O)C(=O)CC |
| PUBCHEM IUPAC INCHIKEY | KVFQMAZOBTXCAZ-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | NA |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.106 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-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 | 1.75483 |
| 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 | 4437-51-8 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 4437-51-8 | 3,4-Dioxohexane |
Compound Image
2D Structure
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