Acrolein Diethyl Acetal

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

What is the Acrolein Diethyl Acetal?

The molecule Acrolein Diethyl Acetal presents a molecular formula of C7H14O2 and its IUPAC name is acrolein diethyl acetal.

Acrolein diethyl acetal is a molecule composed of two acetal functional groups attached to an acrolein molecule. Acetal groups are formed when an alcohol molecule reacts with an aldehyde molecule, and diethyl acetal is formed when two ethanol molecules react with one acrolein molecule. This molecule is used as a reagent in organic synthesis and as a starting material for the production of other chemicals..

Acrolein diethyl acetal is a clear, colorless liquid with a sweet, fruity odor. It is soluble in water and miscible with most organic solvents. Acrolein diethyl acetal is produced by the reaction of acrolein with ethanol in the presence of a strong acid catalyst. This reaction is reversible, and the equilibrium lies to the right, meaning that more diethyl acetal is formed than is consumed in the reaction..

The main use of acrolein diethyl acetal is as a reagent in organic synthesis. It is used to produce a variety of chemicals, including pharmaceuticals, dyes, and fragrances. Acrolein diethyl acetal is also used as a starting material for the production of other chemicals, such as acrolein dimethyl acetal and acrolein trimethyl acetal..

Acrolein diethyl acetal is a dangerous chemical and should be handled with care. It is corrosive and reacts violently with water. It is also flammable and should be stored in a cool, dry place away from heat and ignition sources..

3D structure

Cartesian coordinates

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

2D drawing

 

Acrolein Diethyl Acetal MCIPQLOKVXSHTD-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Acrolein Diethyl Acetal

 

Molecule descriptors

 
IUPAC nameacrolein diethyl acetal
InChI codeInChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2
InChI KeyMCIPQLOKVXSHTD-UHFFFAOYSA-N
SMILESC(=C)C(OCC)OCC

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 nameacrolein diethyl acetal
Molecular formulaC7H14O2
Molecular weight130.185
Melting point (ºC)-
Boiling point (ºC)125
Density (g/cm3)0.850
Molar refractivity37.46
LogP1.6
Topological polar surface area26.0

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.