Diethyl Sebacate

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

What is the Diethyl Sebacate?

The molecule Diethyl Sebacate presents a molecular formula of C14H26O4 and its IUPAC name is diethyl sebacate.

Diethyl sebacate is a diester of sebacic acid and ethanol. It is a colorless liquid with a faint odor. It is insoluble in water, but soluble in most organic solvents. Diethyl sebacate is used as a plasticizer and as a lubricant. It is also used in perfumes, cosmetics, and as a food additive..

3D structure

Cartesian coordinates

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

2D drawing

 

Diethyl Sebacate ONKUXPIBXRRIDU-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Diethyl Sebacate

 

Molecule descriptors

 
IUPAC namediethyl sebacate
InChI codeInChI=1S/C7H10O4/c1-4-5(6(8)10-2)7(9)11-3/h4H,1-3H3
InChI KeyONKUXPIBXRRIDU-UHFFFAOYSA-N
SMILESC(=O)(OCC)CCCCCCCCC(=O)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 namediethyl sebacate
Molecular formulaC14H26O4
Molecular weight258.354
Melting point (ºC)2
Boiling point (ºC)312
Density (g/cm3)0.963
Molar refractivity71.98
LogP3.2
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.