Diethylene Glycol

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

What is the Diethylene Glycol?

The molecule Diethylene Glycol presents a molecular formula of C4H10O3 and its IUPAC name is diethylene glycol.

Diethylene glycol is an organic compound with the molecular formula C4H10O3. It is a colorless, odorless, sweet-tasting liquid that is widely used as an antifreeze and a coolant. It is also used as a solvent in many industrial and consumer products..

Diethylene glycol is a diol, meaning that it contains two hydroxyl groups (-OH). These groups can form hydrogen bonds with each other, as well as with other molecules. This makes diethylene glycol a good solvent for many organic compounds..

Diethylene glycol is miscible with water and is often used as a coolant or antifreeze. It has a boiling point of 198.3°C and a freezing point of -11.7°C..

Diethylene glycol is used in many industries, including the automotive, chemical, and textile industries. It is also used in the production of resins, plastics, and adhesives..

Diethylene glycol is toxic if ingested. Symptoms of toxicity include nausea, vomiting, and diarrhea. In severe cases, it can lead to kidney damage and death..

3D structure

Cartesian coordinates

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

2D drawing

 

Diethylene Glycol MTHSVFCYNBDYFN-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Diethylene Glycol

 

Molecule descriptors

 
IUPAC namediethylene glycol
InChI codeInChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3
InChI KeyMTHSVFCYNBDYFN-UHFFFAOYSA-N
SMILESOCCOCCO

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 namediethylene glycol
Molecular formulaC4H10O3
Molecular weight106.12
Melting point (ºC)-10
Boiling point (ºC)245
Density (g/cm3)1.120
Molar refractivity24.75
LogP-1.0
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.