Showing Metabocard for vanillate (BASm0000686)
| Common Name | Vanillate |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C8H7O4 |
| Average Mass | 167.13880 |
| Monoisotopic Mass | 167.03443 |
| IUPAC Name | 4-hydroxy-3-methoxybenzoic acid |
| Traditional Name | Vanillic acid |
| CAS Registry Number | Not Available |
| SMILES | COc1cc(C(=O)[O-])ccc1O |
| InChI Identifier | InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1 |
| InChI Key | WKOLLVMJNQIZCI-UHFFFAOYSA-M |
| CHEBI ID | CHEBI:16632 |
| MiMeDB ID | MMDBc0054270 |
| State | Expected Solid |
| Water Solubility | 5.70e+00 g/l |
| logP | 1.70 |
| logS | -1.47 |
| pKa (Strongest Acidic) | 4.16 |
| pKa (Strongest Basic) | -4.90 |
| Hydrogen Acceptor Count | 4 |
| Hydrogen Donor Count | 2 |
| Polar Surface Area | 66.76 Ų |
| Rotatable Bond Count | 2 |
| Physiological Charge | -1 |
| Formal Charge | 0 |
| Refractivity | 41.76 m³·mol⁻¹ |
| Polarizability | 15.87 |