Methyl Caproate

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

What is the Methyl Caproate?

The molecule Methyl Caproate presents a molecular formula of C7H14O2 and its IUPAC name is methyl caproate.

Methyl caproate, or 2-methylhexanoate, is an organic compound with the molecular formula CH3CH2CH2CO2C6H13. It is a colorless liquid with a fruity odor. It is produced naturally by some plants and is also found in some essential oils. It is used as a flavor and fragrance ingredient in food, cosmetics, and cleaning products..

Methyl caproate is produced naturally by some plants, including apples, pears, and grapes. It is also found in some essential oils, such as bergamot oil and lemon oil. It is used as a flavor and fragrance ingredient in food, cosmetics, and cleaning products..

Methyl caproate has a fruity odor and is used as a flavor ingredient in food. It is also used as a fragrance ingredient in cosmetics and cleaning products..

3D structure

Cartesian coordinates

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

2D drawing


Methyl Caproate NUKZAGXMHTUAFE-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Methyl Caproate


Molecule descriptors

IUPAC namemethyl caproate
InChI codeInChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3

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 caproate
Molecular formulaC7H14O2
Molecular weight130.185
Melting point (ºC)-71
Boiling point (ºC)151
Density (g/cm3)0.885
Molar refractivity37.05
Topological polar surface area25.3

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.