Allyl Alcohol

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

What is the Allyl Alcohol?

The molecule Allyl Alcohol presents a molecular formula of C3H6O and its IUPAC name is allyl alcohol.

Allyl alcohol is an organic compound with the structural formula CH2=CHCH2OH. It is a clear liquid at room temperature and has a characteristic almond-like odor. Allyl alcohol is produced by the catalytic hydration of propylene..

Allyl alcohol is used as a raw material for the production of a number of important chemicals. For example, allyl chloride, which is used in the production of PVC, is produced by the chlorination of allyl alcohol. Allyl alcohol is also used as a raw material for the production of allyl esters, which are used as plasticizers..

Allyl alcohol is a relatively reactive molecule and can undergo a number of different chemical reactions. For example, allyl alcohol can be oxidized to formaldehyde, which is a precursor to many other important chemicals. Allyl alcohol can also be used as a starting material for the synthesis of a number of important polymers..

3D structure

Cartesian coordinates

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

2D drawing

 

Allyl Alcohol XXROGKLTLUQVRX-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Allyl Alcohol

 

Molecule descriptors

 
IUPAC nameallyl alcohol
InChI codeInChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
InChI KeyXXROGKLTLUQVRX-UHFFFAOYSA-N
SMILESC(=C)CO

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 nameallyl alcohol
Molecular formulaC3H6O
Molecular weight58.0791
Melting point (ºC)-129
Boiling point (ºC)97
Density (g/cm3)0.850
Molar refractivity17.22
LogP0.2
Topological polar surface area35.5

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.