Methyl Isobutyl Ether

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

What is the Methyl Isobutyl Ether?

The molecule Methyl Isobutyl Ether presents a molecular formula of C5H12O and its IUPAC name is methyl isobutyl ether.

Methyl isobutyl ether (MIBE) is an organic compound with molecular formula CH3OCH(CH2)2OCH3. It is a clear liquid with a characteristic ether-like odor. It is sparingly soluble in water, but miscible with most organic solvents..

MIBE is used as an inhalation anesthetic in mice and rats. It has also been used as a fuel additive and as a solvent in the paint and varnish industry..

The main hazard associated with MIBE is its flammability. MIBE vapors can travel to an ignition source and be ignited. MIBE can also be absorbed through the skin, which increases the risk of chemical burns..

MIBE should be stored in a cool, dry place in a well-ventilated area. It should be kept away from heat, sparks, and open flames..

3D structure

Cartesian coordinates

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

2D drawing

 

Methyl Isobutyl Ether ZYVYEJXMYBUCMN-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Methyl Isobutyl Ether

 

Molecule descriptors

 
IUPAC namemethyl isobutyl ether
InChI codeInChI=1S/C9H10O3/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI KeyZYVYEJXMYBUCMN-UHFFFAOYSA-N
SMILESCC(C)COC

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 isobutyl ether
Molecular formulaC5H12O
Molecular weight88.1482
Melting point (ºC)-
Boiling point (ºC)58
Density (g/cm3)0.730
Molar refractivity27.23
LogP1.3
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.