1-Hexanol

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

What is the 1-Hexanol?

The molecule 1-Hexanol presents a molecular formula of C₆H₁₄O and its IUPAC name is 1-hexanol.

Hexanol is a clear, colorless liquid with a characteristic alcoholic odor. It is insoluble in water, but miscible with most organic solvents. Hexanol is produced commercially by the catalytic hydrogenation of toluene. It is also a natural product of the thermal decomposition of cellulose..

Hexanol is used as a solvent and as an intermediate in the production of other chemicals, including hexamine, hexamethylenediamine, and caprolactam. It is also used as a flavor and fragrance ingredient in food and beverages..

The hexanol molecule has the chemical formula C6H14O. The molecule is composed of six carbon atoms, fourteen hydrogen atoms, and one oxygen atom. The structure of the hexanol molecule is similar to that of other alcohols, such as ethanol and propanol..

Hexanol is a primary alcohol, meaning that the alcohol group is attached to the first carbon atom in the molecule. The other carbon atoms in the molecule are each attached to two hydrogen atoms. The oxygen atom is attached to the last carbon atom in the molecule..

The boiling point of hexanol is 155 degrees Celsius. The melting point is -95 degrees Celsius. The density of hexanol is 0.8 grams per milliliter..

Hexanol is flammable and should be kept away from heat and flames. It should be stored in a cool, dry place..

3D structure

Cartesian coordinates

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

2D drawing

Molecule descriptors

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

• CAS number (Chemical Abstracts Service Registry Number) is a unique identifier is assigned to every chemical compound indexed in the CAS database.
• Beilstein: The Beilstein database is a comprehensive source of information on organic chemistry, including information on chemical structures, properties, and reactions. The Beilstein database assigns unique identifiers which can be used to identify compounds in scientific literature and other sources.
• ChEBI (Chemical Entities of Biological Interest): ChEBI is a database of small chemical molecules that are of interest in the field of biology.
• PubChem CID (Compound Identifier): PubChem is a database of chemical compounds that is maintained by the National Institutes of Health (NIH).
• RTECS number (Registry of Toxic Effects of Chemical Substances): The RTECS is a database of information on the toxic effects of chemicals, including information on their structures and properties.
• ChEMBL (Compound Bioactivity Data): ChEMBL is a database of bioactivity data for small molecules, including information on their properties and structures.
• CompTox Dashboard (Environmental Protection Agency): The CompTox Dashboard is a database of information on the toxicology and environmental effects of chemicals.

Physico-Chemical properties

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow 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(K_ow) (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 Ų are required. Thus, molecules with a polar surface area greater than 140 Ų tend to be poorly permeable to cell membranes.