Chemical Molecules
Molecule Details
| Molecule ID | MOL75 | ||
| Compound Name | Methyl Salicylate | ||
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Structure Image
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Primary Details
| Compound Name | Methyl Salicylate |
| Synonym Name | Methyl 2-hydroxybenzoate, Analgit Gaultheriaoel |
| CAS ID | 119-36-8 |
| IUPAC Name | methyl 2-hydroxybenzoate |
| Molecular Formula | C8H8O3 |
| Chemical Safety | Irritant, health hazard |
| External Database ID |
4133 |
| Inchi | InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3 |
| INCHI Key | OSWPMRLSEDHDFF-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)C1=CC=CC=C1O |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | - |
| Sub-Group 2 | - |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
Methyl salicylate, also known as oil of wintergreen or wintergreen oil, is a natural organic ester produced by various plant species, especially wintergreens. Initially discovered and isolated from the Gaultheria procumbens plant in 1843, this compound can be synthesized artificially. It finds applications as a fragrance and is utilized in the food and beverage industry, as well as in liniments. Methyl salicylate exists as a colorless to yellow or reddish liquid, possessing the distinctive scent and taste of wintergreen. In the realm of therapeutic applications, methyl salicylate serves as a rubefacient and analgesic in deep heating liniments, offering relief for acute joint and muscular pain. Additionally, it contributes to the flavor profile of chewing gums and mints in small concentrations, while also functioning as an antiseptic in mouthwash solutions |
Chemical & Physical Properties
| Molecular Weight | 152.15 g/mol |
| LogP (Octanol-Water) | 2.338 |
| Hydrogen Donor Count | 1 |
| Bond Acceptor Count | 3 |
| Rotable Bond Count | 2 |
| Topological Surface Area | 46.5 Ų |
| Heavy Atom Count | 11 |
| Melting Point | 16.5 °F |
| Boiling Point | 432 °F at 760 mmHg |
| Water Solubility | Solubility in water, g/l at 30 °C: 0.74 (very slightly soluble) |
| Henry's Law Constant | 9.3X10-7 atm-cu-m/mol(4,5,SRC) |
| pKa Dissociation Constant | pKa = 9.8 |
| Vapour Pressure | 0.0975 mmHg at 68 °F ; 1 mmHg at 129 °F |
| Molecule Density | .184 @ 25 °C/25 °C |
| Molecule Stability | |
| Kovats retention Index | Standard polar:1781, 1747, 1780, 1741, 1747, 1803, 1727, 1727, 1727, 1758, 1744, 1756, 1743, 1762, 1753, 1739, 1745, 1745, 1755, 1754, 1752, 1739, 1744, 1742, 1765, 1755, 1715, 1747, 1786, 1770, 1778, 1779, 1730, 1787, 1787, 1763, 1759, 1757, 1762.2, 1771, 1791.2, 1753, 1718, 1794, 1766, 1735, 1755, 1804, 1781.8, 1808, 1804, 1734, 1784, 1730, 1730, 1730, 1727, 1730, 1756, 1775, 1801, 1798, 1770, 1775, 1798, 1798, 1775, 1775, 1768, 1789, 1756, 1771, 1738, 1798, 1740, 1749, 1801, 1756, 1756, 1756, 1787, 1775, 1757, 1798, 1751, 1798, 1744, 1748, 1788, 1762, 1809, 1767, 1747, 1788, 1798, 1800, 1754, 1798, 1798, 1798, 1764.1, 1760, 1798, 1798, 1743, 1794, 1768, 1754, 1757, 1805, 1798, 1754, 1762, 1800, 1798, 1773, 1766, 1749, 1800, 1763, 1765, 1765, 1781, 1788, 1800, 1800, 1783, 1804, 1798, 1745, 1788, 1791, 1792, 1804, 1792, 1804, 1727, 1754, 1727, 1754, 1785, 1785, 1739, 1772, 1813, 1782, 1730, 1730, 1730, 1730 |
| Physical Description |
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Spectra Information
Biological Activities
| Activity Name | antimicrobial and antioxidant |
| Molecule Target | |
| Comment |
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| References |
1. Xiong, G., Wu, Z., Yi, J., Fu, L., Yang, Z., Hsieh, C., ... & Cao, D. (2021). ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic acids research, 49(W1), W5-W14. 2. Kim, S., Chen, J., Cheng, T., Gindulyte, A., He, J., He, S., ... & Bolton, E. E. (2019). PubChem 2019 update: improved access to chemical data. Nucleic acids research, 47(D1), D1102-D1109. 3.Ganiyat K. Oloyede, |