Showing Metabocard for (S)-propane-1,2-diol (BASm0001652)
| Common Name | (s)-propane-1,2-diol |
|---|---|
| Description | (S)-Propane-1,2-diol, also known as (S)-1,2-propanediol or (S)-propylene glycol, belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. (S)-Propane-1,2-diol is an extremely weak basic (essentially neutral) compound (based on its pKa). (S)-Propane-1,2-diol has been detected, but not quantified in, several different foods, such as common buckwheats, mustard spinach, sugar apples, black crowberries, and bayberries. This could make (S)-propane-1,2-diol a potential biomarker for the consumption of these foods. (S)-Propane-1,2-diol is a clear, colourless, viscous organic solvent and diluent used in pharmaceutical preparations. |
| Structure | |
| Molecular Formula | C3H8O2 |
| Average Mass | 76.09440 |
| Monoisotopic Mass | 76.05243 |
| IUPAC Name | (2S)-propane-1,2-diol |
| Traditional Name | (s)-propane-1,2-diol |
| CAS Registry Number | 4254-15-3 |
| SMILES | C[C@H](O)CO |
| InChI Identifier | InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1 |
| InChI Key | DNIAPMSPPWPWGF-VKHMYHEASA-N |
| CHEBI ID | CHEBI:29002 |
| HMDB ID | HMDB0006213 |
| State | Solid |
| Water Solubility | 9.52e+02 g/l |
| logP | -1.10 |
| logS | 1.10 |
| pKa (Strongest Acidic) | 14.47 |
| pKa (Strongest Basic) | -2.86 |
| 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 | 18.97 m³·mol⁻¹ |
| Polarizability | 8.01 |