Acetyl isovaleryl Details
: IUPAC Name
5-Methyl-2,3-hexanedione
:Chemical Class
:CAS Registry Number
13706-86-0
:Description
:Fragrance Type
buttery
Physical and Chemical properties
| PUBCHEM ID | 26204 |
| Molecular Weight (mg/mol) | 128.173 |
| Molecular Formula | C7H12O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| IUPAC Name | 5-Methyl-2,3-hexanedione |
| Canonical SMILES | CC(=O)C(=O)CC(C)C |
| PUBCHEM IUPAC INCHIKEY | PQCLJXVUAWLNSV-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | 0.289 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 54.4 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 1.147 |
| 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 | 0.782012 |
| 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 | 13706-86-0 | |||||
| 2 | 13706-86-0 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 13706-86-0 | Acetyl isovaleryl |
Compound Image
2D Structure
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