5-Hexen-2-One

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 5-Hexen-2-One are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 5-Hexen-2-One?

The molecule 5-Hexen-2-One presents a molecular formula of C6H10O and its IUPAC name is 5-hexen-2-one.

Hexen-2-one is a molecule composed of six carbon atoms and one oxygen atom. The structure of the molecule is a hexagon with the oxygen atom in the center. The molecule belongs in nature, but can also be synthesized in the laboratory..

Hexen-2-one has a variety of uses. It is used as a starting material for the synthesis of other molecules, as a solvent, and as a reagent in chemical reactions. It is also used in the perfume industry and as a food flavoring..

The molecule is relatively stable, but can be reactive under certain conditions. It is flammable and should be handled with care..

3D structure

Cartesian coordinates

Geometry of 5-Hexen-2-One in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

5-Hexen-2-One RNDVGJZUHCKENF-UHFFFAOYSA-N chemical compound 2D structure molecule svg
5-Hexen-2-One

 

Molecule descriptors

 
IUPAC name5-hexen-2-one
InChI codeInChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3
InChI KeyRNDVGJZUHCKENF-UHFFFAOYSA-N
SMILESO=C(CCC=C)C

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 name5-hexen-2-one
Molecular formulaC6H10O
Molecular weight98.143
Melting point (ºC)-
Boiling point (ºC)129
Density (g/cm3)0.850
Molar refractivity30.68
LogP1.5
Topological polar surface area17.1

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.