Hexahydrobenzaldehyde

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

What is the Hexahydrobenzaldehyde?

The molecule Hexahydrobenzaldehyde presents a molecular formula of C7H12O and its IUPAC name is hexahydrobenzaldehyde.

Hexahydrobenzaldehyde is an organic compound with the chemical formula C6H12O. It is a colourless liquid with a characteristic almond-like odour. It is used as a flavouring agent and as a precursor to other chemicals..

Hexahydrobenzaldehyde is produced by the hydrogenation of benzaldehyde. It is also a byproduct of the production of phenol by the cumene process..

Hexahydrobenzaldehyde is used as a flavouring agent in food and beverages. It is also used in the production of pharmaceuticals, fragrances, and cosmetics..

Hexahydrobenzaldehyde is a human carcinogen. Exposure to hexahydrobenzaldehyde can cause irritation of the skin, eyes, and respiratory tract..

3D structure

Cartesian coordinates

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

2D drawing

 

Hexahydrobenzaldehyde KVFDZFBHBWTVID-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Hexahydrobenzaldehyde

 

Molecule descriptors

 
IUPAC namehexahydrobenzaldehyde
InChI codeInChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
InChI KeyKVFDZFBHBWTVID-UHFFFAOYSA-N
SMILESO=CC1CCCCC1

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 namehexahydrobenzaldehyde
Molecular formulaC7H12O
Molecular weight112.17
Melting point (ºC)-
Boiling point (ºC)162
Density (g/cm3)0.926
Molar refractivity33.85
LogP1.8
Topological polar surface area-

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.