Methyl Salicylate

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Methyl Salicylate are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Methyl Salicylate?

The molecule Methyl Salicylate presents a molecular formula of C8H8O3 and its IUPAC name is methyl salicylate.

Methyl salicylate is a natural organic compound with the formula C6H4(OH)(CO2CH3). It is the methyl ester of salicylic acid. It is a colorless liquid with a sweet, balsamic odor. It is produced by many species of plants, particularly wintergreen. It is also produced by some insects, such as bees and caterpillars..

Methyl salicylate is used as a food flavoring and a fragrance. It is also used as an analgesic, anti-inflammatory, and antipyretic..

Methyl salicylate is produced by a variety of plants. Wintergreen plants, such as Gaultheria procumbens and Gaultheria fragrantissima, are the primary sources of methyl salicylate. Methyl salicylate is also found in small amounts in a variety of other plants, including birch, basil, and peppermint..

Methyl salicylate is produced by some insects, including bees and caterpillars..

Methyl salicylate is used as a food flavoring and a fragrance. It is also used as an analgesic, anti-inflammatory, and antipyretic..

Methyl salicylate is used in a variety of food products, including chewing gum, candy, and soft drinks. It is also used in a variety of cosmetics and personal care products, such as toothpaste, mouthwash, and shampoo..

Methyl salicylate is also used as an analgesic, anti-inflammatory, and antipyretic. It is commonly used to relieve the pain of arthritis, muscle aches, and menstrual cramps. It is also used to reduce fever..

3D structure

Cartesian coordinates

Geometry of Methyl Salicylate in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Methyl Salicylate OSWPMRLSEDHDFF-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Methyl Salicylate

 

Molecule descriptors

 
IUPAC namemethyl salicylate
InChI codeInChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)
InChI KeyOSWPMRLSEDHDFF-UHFFFAOYSA-N
SMILESc1(C(=O)OC)c(O)cccc1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:

Physico-Chemical properties

IUPAC namemethyl salicylate
Molecular formulaC8H8O3
Molecular weight152.147
Melting point (ºC)-7
Boiling point (ºC)222
Density (g/cm3)1.174
Molar refractivity39.74
LogP1.2
Topological polar surface area63.6

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.