Diisopropyl Ether

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

What is the Diisopropyl Ether?

The molecule Diisopropyl Ether presents a molecular formula of C6H14O and its IUPAC name is diisopropyl ether.

A molecule of diisopropyl ether has the chemical formula C6H14O. It is a clear, colorless liquid with a characteristic ether-like odor. It is insoluble in water, but miscible with most organic solvents. Diisopropyl ether is used as a solvent in a variety of industrial and laboratory applications..

Diisopropyl ether is produced by the catalytic dehydration of isopropanol. The reaction is typically carried out at temperatures between 150-200°C and pressures between 1-5 atmospheres. The yield of diisopropyl ether is typically about 95%..

The physical and chemical properties of diisopropyl ether make it an ideal solvent for a variety of applications. It has a low boiling point, high solvency, and low toxicity. Diisopropyl ether is used as a solvent in the production of coatings, adhesives, inks, and plastics. It is also used as a cleaning solvent, and in the extraction of oils and fats..

Diisopropyl ether is a flammable liquid, and should be handled with caution. It should be stored in a cool, dry, well-ventilated area, away from heat and ignition sources..

3D structure

Cartesian coordinates

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

2D drawing

 

Diisopropyl Ether ZAFNJMIOTHYJRJ-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Diisopropyl Ether

 

Molecule descriptors

 
IUPAC namediisopropyl ether
InChI codeInChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
InChI KeyZAFNJMIOTHYJRJ-UHFFFAOYSA-N
SMILESO(C(C)C)C(C)C

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 namediisopropyl ether
Molecular formulaC6H14O
Molecular weight102.175
Melting point (ºC)-86
Boiling point (ºC)69
Density (g/cm3)0.724
Molar refractivity32.04
LogP1.8
Topological polar surface area52.6

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.