Methyl Valerate

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

What is the Methyl Valerate?

The molecule Methyl Valerate presents a molecular formula of C6H12O2 and its IUPAC name is methyl valerate.

Methyl valerate is a molecule with the chemical formula C5H10O2. It is a clear, colorless liquid with a faint, characteristic odor. It is insoluble in water, but miscible with most organic solvents..

Methyl valerate is used as a solvent and as a raw material for the production of esters and other chemicals. It is also used as a food flavoring and as a fragrance ingredient..

Methyl valerate is produced by the catalytic condensation of methanol and acetic acid. It can also be produced by the alcoholysis of ethyl acetate..

Methyl valerate is a flammable liquid. It should be stored in a cool, dry place in a well-ventilated area..

3D structure

Cartesian coordinates

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

2D drawing

 

Methyl Valerate HNBDRPTVWVGKBR-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Methyl Valerate

 

Molecule descriptors

 
IUPAC namemethyl valerate
InChI codeInChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
InChI KeyHNBDRPTVWVGKBR-UHFFFAOYSA-N
SMILESC(=O)(OC)CCCC

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 namemethyl valerate
Molecular formulaC6H12O2
Molecular weight116.158
Melting point (ºC)-
Boiling point (ºC)128
Density (g/cm3)0.875
Molar refractivity32.24
LogP1.3
Topological polar surface area12.0

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.