Cinnamyl Alcohol

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

What is the Cinnamyl Alcohol?

The molecule Cinnamyl Alcohol presents a molecular formula of C9H10O and its IUPAC name is cinnamyl alcohol.

Cinnamyl alcohol is an organic compound with the molecular formula C6H5CH(OH)CH2CH3. It is a clear, colorless liquid with a characteristic odor. It is a naturally occurring substance found in a variety of plants, including cinnamon..

Cinnamyl alcohol is used in the manufacture of a variety of products, including perfumes, cosmetics, and flavorings. It is also used as a solvent and as a raw material for the synthesis of other chemicals..

The structure of cinnamyl alcohol consists of a cinnamyl group (C6H5CH=CH2) attached to a hydroxyl group (-OH). The cinnamyl group comes from from cinnamic acid, and the hydroxyl group comes from from water..

Cinnamyl alcohol is produced by the catalytic hydrogenation of cinnamic acid. It can also be produced by the reduction of cinnamaldehyde..

Cinnamyl alcohol is a strong irritant to the skin and eyes. Ingestion of cinnamyl alcohol can cause nausea, vomiting, and diarrhea. Prolonged exposure to cinnamyl alcohol can cause liver and kidney damage..

3D structure

Cartesian coordinates

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

2D drawing

 

Cinnamyl Alcohol OOCCDEMITAIZTP-QPJJXVBHSA-N chemical compound 2D structure molecule svg
Cinnamyl Alcohol

 

Molecule descriptors

 
IUPAC namecinnamyl alcohol
InChI codeInChI=1S/C7H14/c1-6-4-3-5-7(6)2/h6-7H,3-5H2,1-2H3/t6-,7+
InChI KeyOOCCDEMITAIZTP-QPJJXVBHSA-N
SMILESC(=C\CO)/c1ccccc1

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 namecinnamyl alcohol
Molecular formulaC9H10O
Molecular weight134.175
Melting point (ºC)34
Boiling point (ºC)250
Density (g/cm3)1.044
Molar refractivity42.50
LogP1.7
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.