Showing Metabocard for 3-dimethylallyl-4-hydroxybenzoate (BASm0005347)
| Common Name | 3-dimethylallyl-4-hydroxybenzoate |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C12H13O3 |
| Average Mass | 205.23400 |
| Monoisotopic Mass | 205.08702 |
| IUPAC Name | prop-2-en-1-yl benzoate |
| Traditional Name | Prop-2-en-1-yl benzoate |
| CAS Registry Number | Not Available |
| SMILES | CC(C)=CCc1cc(C(=O)[O-])ccc1O |
| InChI Identifier | InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1 |
| InChI Key | LBSJJNAMGVDGCU-UHFFFAOYSA-M |
| CHEBI ID | CHEBI:74155 |
| MiMeDB ID | MMDBc0055364 |
| State | Expected Solid |
| Water Solubility | 4.57e-01 g/l |
| logP | 2.50 |
| logS | -2.55 |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | -6.90 |
| Hydrogen Acceptor Count | 1 |
| Hydrogen Donor Count | 0 |
| Polar Surface Area | 26.3 Ų |
| Rotatable Bond Count | 4 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 47.25 m³·mol⁻¹ |
| Polarizability | 17.37 |