Showing Metabocard for 4-ethylcatechol (BASm0011771)
| Common Name | 4-ethylcatechol |
|---|---|
| Description | 4-Ethyl-1,2-benzenediol is found in arabica coffee. 4-Ethyl-1,2-benzenediol is a constituent of roasted coffee. Also isolated from eggplant leaves (Solanum melongena). |
| Structure | |
| Molecular Formula | C8H10O2 |
| Average Mass | 138.16380 |
| Monoisotopic Mass | 138.06808 |
| IUPAC Name | 4-ethylbenzene-1,2-diol |
| Traditional Name | 4-ethylbenzene-1,2-diol |
| CAS Registry Number | 1124-39-6 |
| SMILES | CCc1ccc(O)c(O)c1 |
| InChI Identifier | InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3 |
| InChI Key | HFLGBNBLMBSXEM-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:179260 |
| HMDB ID | HMDB0040174 |
| State | Not Available |
| Water Solubility | 1.15e+01 g/l |
| logP | 1.74 |
| logS | -1.08 |
| pKa (Strongest Acidic) | 9.52 |
| pKa (Strongest Basic) | -6.25 |
| Hydrogen Acceptor Count | 2 |
| Hydrogen Donor Count | 2 |
| Polar Surface Area | 40.46 Ų |
| Rotatable Bond Count | 1 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 39.66 m³·mol⁻¹ |
| Polarizability | 14.77 |