trans-2-Heptenal

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

What is the trans-2-Heptenal?

The molecule trans-2-Heptenal presents a molecular formula of C7H12O and its IUPAC name is trans-2-heptenal.

A trans-2-Heptenal molecule is an organic compound that contains a double bond between the 2nd and 3rd carbons atoms in a heptane chain. The compound has the molecular formula C7H12O and is a liquid at room temperature. This molecule is used as a flavor and fragrance ingredient in many food and cosmetic products..

The double bond in a trans-2-Heptenal molecule is called a trans double bond. This means that the two carbons atoms that are bonded together are on opposite sides of the heptane chain. The trans double bond is the most stable type of double bond in organic compounds..

The trans-2-Heptenal molecule has a strong aroma and is used as a flavor and fragrance ingredient in many food and cosmetic products. The compound is also used as a solvent in some industrial processes..

3D structure

Cartesian coordinates

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

2D drawing

 

trans-2-Heptenal NDFKTBCGKNOHPJ-AATRIKPKSA-N chemical compound 2D structure molecule svg
trans-2-Heptenal

 

Molecule descriptors

 
IUPAC nametrans-2-heptenal
InChI codeInChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
InChI KeyNDFKTBCGKNOHPJ-AATRIKPKSA-N
SMILESC(=C\CCCC)/C=O

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 nametrans-2-heptenal
Molecular formulaC7H12O
Molecular weight112.17
Melting point (ºC)-
Boiling point (ºC)-
Density (g/cm3)0.857
Molar refractivity35.49
LogP1.9
Topological polar surface area9.2

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.