Cyclododecanol

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

What is the Cyclododecanol?

The molecule Cyclododecanol presents a molecular formula of C12H24O and its IUPAC name is cyclododecanol.

Cyclododecanol is a molecule with the chemical formula C12H26O. It is a white, waxy solid with a faint odor. It is insoluble in water but soluble in most organic solvents..

Cyclododecanol is used as a lubricant, plasticizer, and solvent. It is also used in the manufacture of cosmetics, pharmaceuticals, and dyes..

Cyclododecanol is a member of the class of compounds known as fatty alcohols. Fatty alcohols are organic compounds that contain a long chain of carbon atoms bonded to a hydroxyl group..

Cyclododecanol is produced by the reduction of dodecanal, which is a component of essential oils such as jasmine and ylang-ylang..

The primary hazard associated with cyclododecanol is its potential to cause eye and skin irritation..

3D structure

Cartesian coordinates

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

2D drawing

 

Cyclododecanol SFVWPXMPRCIVOK-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Cyclododecanol

 

Molecule descriptors

 
IUPAC namecyclododecanol
InChI codeInChI=1S/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2
InChI KeySFVWPXMPRCIVOK-UHFFFAOYSA-N
SMILESOC1CCCCCCCCCCC1

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 namecyclododecanol
Molecular formulaC12H24O
Molecular weight184.318
Melting point (ºC)76
Boiling point (ºC)-
Density (g/cm3)-
Molar refractivity58.85
LogP3.7
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.