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

What is the Salicyaldehyde?

The molecule Salicyaldehyde presents a molecular formula of C7H6O2 and its IUPAC name is salicyaldehyde.

Salicyaldehyde is a molecule with the chemical formula C8H8O3. It is a colorless liquid with a sweet, floral odor. It is soluble in water and alcohol..

Salicyaldehyde is used as a fragrance ingredient in cosmetics and perfumes. It is also used as a flavor ingredient in foods and beverages..

Health Effects.

Salicyaldehyde is a sensitizing agent. It can cause allergic reactions in some people..

Salicyaldehyde can also be toxic if swallowed or inhaled in large amounts. Swallowing or inhaling large amounts of salicyaldehyde can cause nausea, vomiting, and diarrhea. It can also cause headaches, dizziness, and seizures..

Salicyaldehyde is a flammable liquid. It can cause fires if it is not stored properly..

3D structure

Cartesian coordinates

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

2D drawing


Salicyaldehyde SMQUZDBALVYZAC-UHFFFAOYSA-N chemical compound 2D structure molecule svg


Molecule descriptors

IUPAC namesalicyaldehyde
InChI codeInChI=1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3

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 namesalicyaldehyde
Molecular formulaC7H6O2
Molecular weight122.121
Melting point (ºC)2
Boiling point (ºC)197
Density (g/cm3)1.146
Molar refractivity33.85
Topological polar surface area43.4

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.