1,8-Octanediol

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 1,8-Octanediol are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 1,8-Octanediol?

The molecule 1,8-Octanediol presents a molecular formula of C8H18O2 and its IUPAC name is 1,8-octanediol.

1,8-Octanediol is a clear, colorless liquid with a characteristic odor. It is miscible with water, ethanol, and most organic solvents. 1,8-Octanediol is used in the manufacture of polyurethanes, polyesters, resins, and lubricants. It is also used as a solvent for inks, paints, and coatings..

1,8-Octanediol is produced by the hydrogenation of 1,8-octanedione. The hydrogenation is typically conducted in the presence of a catalyst, such as Raney nickel or palladium on charcoal..

1,8-Octanediol can also be produced by the reduction of 1,8-octanedione with sodium borohydride or by the reduction of 1,8-octanediol with lithium aluminum hydride..

1,8-Octanediol is used in the manufacture of polyurethanes, polyesters, resins, and lubricants. It is also used as a solvent for inks, paints, and coatings..

1,8-Octanediol is used in the production of alkyd resins. Alkyd resins are used in the manufacture of paints, inks, and coatings..

1,8-Octanediol is used in the production of polyurethanes. Polyurethanes are used in the manufacture of adhesives, sealants, and coatings..

1,8-Octanediol is used in the production of polyesters. Polyesters are used in the manufacture of textile fibers, films, and molded products..

1,8-Octanediol is used in the production of resins. Resins are used in the manufacture of adhesives, sealants, coatings, and molded products..

1,8-Octanediol is used in the production of lubricants. Lubricants are used to reduce friction between moving parts..

1,8-Octanediol is used as a solvent for inks, paints, and coatings..

3D structure

Cartesian coordinates

Geometry of 1,8-Octanediol in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

1,8-Octanediol OEIJHBUUFURJLI-UHFFFAOYSA-N chemical compound 2D structure molecule svg
1,8-Octanediol

 

Molecule descriptors

 
IUPAC name1,8-octanediol
InChI codeInChI=1S/C9H18/c1-4-9(3)7-5-6-8(9)2/h8H,4-7H2,1-3H3/t8-,9-/m0/s1
InChI KeyOEIJHBUUFURJLI-UHFFFAOYSA-N
SMILESOCCCCCCCCO

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 name1,8-octanediol
Molecular formulaC8H18O2
Molecular weight146.227
Melting point (ºC)39
Boiling point (ºC)226
Density (g/cm3)0.97
Molar refractivity42.89
LogP1.3
Topological polar surface area-

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.