Acetoin Details
: IUPAC Name
3-hydroxybutan-2-one
:Chemical Class
:CAS Registry Number
513-86-0
:Description
:Fragrance Type
buttery
Physical and Chemical properties
| PUBCHEM ID | 179 |
| Molecular Weight (mg/mol) | 88.108 |
| Molecular Formula | C4H8O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| IUPAC Name | 3-hydroxybutan-2-one |
| Canonical SMILES | CC(=O)C(C)O |
| PUBCHEM IUPAC INCHIKEY | ROWKJAVDOGWPAT-UHFFFAOYSA-N |
| Solubility Level | 5 |
| Vapour Pressure | 0.127 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 43.37 |
| BBB Level | 3 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 0 |
| AlogP98 | -0.292 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Single-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 | 1.09017 |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | 1 |
| 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 | 513-86-0 | NA | NA | NA | NA | NA |
| 2 | 513-86-0 | NA | NA | NA | NA | NA |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 513-86-0 | Acetoin |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Papaya | Carica papaya essential oil | ||
| 2 | Papaya | Carica papaya essential oil |
Compound Image
2D Structure
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