Molecule ID: mol9594
SMILES: CCCC(C)C(=O)O
InChI: InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.74 | IUPAC digitized pKa | 0 » -1 |
| 4.75 | AttenGpKa training set | 0 » -1 |
| 4.78 | IUPAC digitized pKa | 0 » -1 |
| 4.79 | QSARToolbox | 0 » -1 |
| 4.79 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.79 | OCHEM | 0 » -1 |
| 4.79 | OCHEM | 0 » -1 |
| 4.79 | OCHEM | 0 » -1 |
| 4.88 | IUPAC digitized pKa | 0 » -1 |