5-Indanol

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

What is the 5-Indanol?

The molecule 5-Indanol presents a molecular formula of C9H10O and its IUPAC name is 5-indanol.

Indanol is a five-carbon molecule with the molecular formula C5H11OH. It is a clear, colorless liquid with a characteristic odor. It is insoluble in water but miscible with most organic solvents..

Indanol is used as a starting material in the manufacture of a variety of chemicals, including indanones, indanes, and indoles. It is also used as a solvent and a cleaning agent..

Indanol is produced by the hydration of propylene. It can also be prepared by the reduction of 2-methylindane..

The structure of indanol consists of a five-membered ring with one hydroxyl group attached to the carbon atom at the center of the ring. The molecule is symmetrical, with the hydroxyl group replacing one of the hydrogen atoms in the ring..

The physical properties of indanol depend on the size of the ring. The larger the ring, the more volatile the indanol..

Indanol is a clear, colorless liquid with a characteristic odor. It is insoluble in water but miscible with most organic solvents..

Indanol is used as a starting material in the manufacture of a variety of chemicals, including indanones, indanes, and indoles. It is also used as a solvent and a cleaning agent..

Indanol is produced by the hydration of propylene. It can also be prepared by the reduction of 2-methylindane..

3D structure

Cartesian coordinates

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

2D drawing

 

5-Indanol PEHSSTUGJUBZBI-UHFFFAOYSA-N chemical compound 2D structure molecule svg
5-Indanol

 

Molecule descriptors

 
IUPAC name5-indanol
InChI codeInChI=1S/C8H9NO3/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3
InChI KeyPEHSSTUGJUBZBI-UHFFFAOYSA-N
SMILESc12c(ccc(c1)O)CCC2

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-indanol
Molecular formulaC9H10O
Molecular weight134.175
Melting point (ºC)53
Boiling point (ºC)255
Density (g/cm3)-
Molar refractivity41.09
LogP1.9
Topological polar surface area55.1

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.