1,6-Hexanediol

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 1,6-Hexanediol are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 1,6-Hexanediol?

The molecule 1,6-Hexanediol presents a molecular formula of C6H14O2 and its IUPAC name is 1,6-hexanediol.

1,6-Hexanediol is a clear, colorless liquid with a slightly sweet taste. It is miscible with water and has a wide range of applications in industry..

1,6-Hexanediol is used as a raw material in the production of polyurethanes, polyesters, and resins. It is also used as a solvent and plasticizer. In the food industry, it is used as a humectant, emulsifier, and stabilizer..

1,6-Hexanediol is a diol, meaning it has two hydroxyl groups (-OH). These groups can form hydrogen bonds with each other and with other molecules, making the molecule very polar. This polarity gives 1,6-hexanediol many of its unique properties..

The boiling point of 1,6-hexanediol is 217°C and the melting point is -51°C. The molecule is slightly soluble in water and is very soluble in organic solvents such as alcohols and ethers..

1,6-Hexanediol is produced industrially by the catalytic reduction of hexanedione. It can also be produced by the hydrogenation of 2,5-hexanedione or by the reduction of 2,5-hexanediol..

1,6-Hexanediol is a clear, colorless liquid with a slightly sweet taste. It is miscible with water and has a wide range of applications in industry..

1,6-Hexanediol is used as a raw material in the production of polyurethanes, polyesters, and resins. It is also used as a solvent and plasticizer. In the food industry, it is used as a humectant, emulsifier, and stabilizer..

1,6-Hexanediol is a diol, meaning it has two hydroxyl groups (-OH). These groups can form hydrogen bonds with each other and with other molecules, making the molecule very polar. This polarity gives 1,6-hexanediol many of its unique properties..

The boiling point of 1,6-hexanediol is 217°C and the melting point is -51°C. The molecule is slightly soluble in water and is very soluble in organic solvents such as alcohols and ethers..

1,6-Hexanediol is produced industrially by the catalytic reduction of hexanedione. It can also be produced by the hydrogenation of 2,5-hexanedione or by the reduction of 2,5-hexanediol..

1,6-Hexanediol has a wide range of applications in industry due to its unique properties. It is used as a raw material in the production of polyurethanes, polyesters, and resins. It is also used as a solvent and plasticizer. In the food industry, it is used as a humectant, emulsifier, and stabilizer..

3D structure

Cartesian coordinates

Geometry of 1,6-Hexanediol in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

1,6-Hexanediol XXMIOPMDWAUFGU-UHFFFAOYSA-N chemical compound 2D structure molecule svg
1,6-Hexanediol

 

Molecule descriptors

 
IUPAC name1,6-hexanediol
InChI codeInChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1-2H,5-8H2
InChI KeyXXMIOPMDWAUFGU-UHFFFAOYSA-N
SMILESOCCCCCCO

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 name1,6-hexanediol
Molecular formulaC6H14O2
Molecular weight118.174
Melting point (ºC)39
Boiling point (ºC)226
Density (g/cm3)0.97
Molar refractivity33.28
LogP0.5
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.