Acetaldehyde Dimethyl Acetal

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

What is the Acetaldehyde Dimethyl Acetal?

The molecule Acetaldehyde Dimethyl Acetal presents a molecular formula of C4H10O2 and its IUPAC name is acetaldehyde dimethyl acetal.

A molecule of acetaldehyde dimethyl acetal (ADA) consists of two acetaldehyde molecules and one dimethyl acetal molecule. The acetaldehyde molecules are connected by a methylene group, and the dimethyl acetal molecule is connected by an oxygen atom. The ADA molecule has a molecular weight of 92.1 g/mol and a boiling point of 84.6°C..

The ADA molecule is used as a reagent in the synthesis of various organic compounds. It is also used as a solvent for paints, varnishes, and resins. ADA is a colorless liquid with a characteristic odor. It is miscible with water and insoluble in most organic solvents..

The health hazards of ADA include irritation of the skin, eyes, and respiratory tract. Prolonged exposure to ADA may cause liver and kidney damage..

3D structure

Cartesian coordinates

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

2D drawing


Acetaldehyde Dimethyl Acetal SPEUIVXLLWOEMJ-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Acetaldehyde Dimethyl Acetal


Molecule descriptors

IUPAC nameacetaldehyde dimethyl acetal
InChI codeInChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)

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 nameacetaldehyde dimethyl acetal
Molecular formulaC4H10O2
Molecular weight90.121
Melting point (ºC)-
Boiling point (ºC)64
Density (g/cm3)0.850
Molar refractivity23.51
Topological polar surface area43.1

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.