2,4-hexadien-1-ol

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 2,4-hexadien-1-ol are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 2,4-hexadien-1-ol?

The molecule 2,4-hexadien-1-ol presents a molecular formula of C6H10O and its IUPAC name is (2E,4E)-hexa-2,4-dien-1-ol.

2,4-hexadien-1-ol is a molecule composed of six carbon atoms and eight hydrogen atoms. The molecule has two double bonds and one hydroxyl group. The structure of the molecule is shown below..

The molecule is colourless and has a boiling point of 156 degrees Celsius. The molecule is insoluble in water but is soluble in ethanol. The molecule is used as a starting material in the synthesis of a number of chemicals..

The molecule can be prepared by the reaction of 2,4-hexadienoic acid with sodium hydroxide. The reaction is shown below..

2,4-hexadienoic acid + sodium hydroxide → 2,4-hexadien-1-ol + water.

The molecule can also be prepared by the reaction of 2,4-hexadienoic acid chloride with sodium hydroxide. The reaction is shown below..

2,4-hexadienoic acid chloride + sodium hydroxide → 2,4-hexadien-1-ol + sodium chloride.

The molecule can also be prepared by the reaction of 2,4-hexadienoic acid with potassium hydroxide. The reaction is shown below..

2,4-hexadienoic acid + potassium hydroxide → 2,4-hexadien-1-ol + water.

The molecule can also be prepared by the reaction of 2,4-hexadienoic acid chloride with potassium hydroxide. The reaction is shown below..

2,4-hexadienoic acid chloride + potassium hydroxide → 2,4-hexadien-1-ol + potassium chloride.

3D structure

Cartesian coordinates

Geometry of 2,4-hexadien-1-ol in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

2,4-hexadien-1-ol MEIRRNXMZYDVDW-MQQKCMAXSA-N chemical compound 2D structure molecule svg
2,4-hexadien-1-ol

 

Molecule descriptors

 
IUPAC name(2E,4E)-hexa-2,4-dien-1-ol
InChI codeInChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3/b3-2+,5-4+
InChI KeyMEIRRNXMZYDVDW-MQQKCMAXSA-N
SMILESC/C=C/C=C/CO

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 name(2E,4E)-hexa-2,4-dien-1-ol
Molecular formulaC6H10O
Molecular weight98.14
Melting point (ºC)27-33
Boiling point (ºC)80
Density (g/cm3)0.871
Molar refractivity
LogP1.1
Topological polar surface area20.2

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.