Isobutyl Formate

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

What is the Isobutyl Formate?

The molecule Isobutyl Formate presents a molecular formula of C5H10O2 and its IUPAC name is isobutyl formate.

Isobutyl formate, also known as 2-methylpropyl formate, is an organic compound with the chemical formula CH3CH(OH)CO2CH2CH3. It is a clear, colorless liquid with a fruity odor. It is used as a solvent and as a flavor and fragrance ingredient..

Isobutyl formate is produced by the esterification of isobutanol and formic acid. The reaction is catalyzed by an acid, such as sulfuric acid or hydrochloric acid..

Isobutyl formate is a versatile solvent. It is used in the production of lacquers, inks, and adhesives. It is also used as a cleaning solvent for metals and as a paint stripper..

Isobutyl formate is also used as a flavor and fragrance ingredient. It has a fruity odor and is used in the flavor industry to impart a raspberry, strawberry, or grape flavor..

Isobutyl formate is a flammable liquid and should be handled with care. It should be stored in a cool, dry place in a well-ventilated area..

3D structure

Cartesian coordinates

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

2D drawing

 

Isobutyl Formate AVMSWPWPYJVYKY-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Isobutyl Formate

 

Molecule descriptors

 
IUPAC nameisobutyl formate
InChI codeInChI=1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)
InChI KeyAVMSWPWPYJVYKY-UHFFFAOYSA-N
SMILESC(=O)OCC(C)C

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 nameisobutyl formate
Molecular formulaC5H10O2
Molecular weight102.132
Melting point (ºC)-
Boiling point (ºC)98
Density (g/cm3)0.885
Molar refractivity27.82
LogP1.5
Topological polar surface area86.2

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.