Citral

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

What is the Citral?

The molecule Citral presents a molecular formula of C10H16O and its IUPAC name is (2E)-3,7-dimethylocta-2,6-dienal.

Citral, also known as 3,7-dimethyloct-6-enal, is an organic compound found in lemongrass. It is a colourless liquid with a strong lemon-like odor. It is used as a flavouring agent in food and beverages, and as a fragrance in soaps and cosmetics. Citral is also used as an intermediate in the synthesis of other chemicals..

Citral is produced naturally by many plants, including lemongrass, lemon verbena, and orange blossoms. It can also be produced synthetically..

The name "citral" comes from from the lemon-like odor of the compound..

Citral is a member of the class of compounds known as terpenoids. Terpenoids are a large and diverse class of natural products that are derived from isoprene, a five-carbon compound..

Citral is used as a flavouring agent in food and beverages. It is also used as a fragrance in soaps and cosmetics. Citral is also used as an intermediate in the synthesis of other chemicals..

Citral is a colourless liquid with a strong lemon-like odor. It is insoluble in water, but soluble in most organic solvents..

Citral is produced naturally by many plants, including lemongrass, lemon verbena, and orange blossoms. It can also be produced synthetically..

The name "citral" comes from from the lemon-like odor of the compound..

Citral is a member of the class of compounds known as terpenoids. Terpenoids are a large and diverse class of natural products that are derived from isoprene, a five-carbon compound..

Citral is used as a flavouring agent in food and beverages. It is also used as a fragrance in soaps and cosmetics. Citral is also used as an intermediate in the synthesis of other chemicals..

3D structure

Cartesian coordinates

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

2D drawing

 

Citral WTEVQBCEXWBHNA-JXMROGBWSA-N chemical compound 2D structure molecule svg
Citral

 

Molecule descriptors

 
IUPAC name(2E)-3,7-dimethylocta-2,6-dienal
InChI codeInChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
InChI KeyWTEVQBCEXWBHNA-JXMROGBWSA-N
SMILESCC(=CCC/C(=C/C=O)/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 name(2E)-3,7-dimethylocta-2,6-dienal
Molecular formulaC10H16O
Molecular weight152.23
Melting point (ºC) -
Boiling point (ºC)229
Density (g/cm3)0.888
Molar refractivity
LogP3.0
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.