Methyl Tert-Butyl Ether

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

What is the Methyl Tert-Butyl Ether?

The molecule Methyl Tert-Butyl Ether presents a molecular formula of C5H12O and its IUPAC name is methyl tert-butyl ether.

Methyl tert-butyl ether (MTBE) is an organic compound with molecular formula 3COCH3. It is a clear, colorless liquid with a minty odor. It is a volatile organic compound (VOC) and has been used as a fuel additive since the 1970s. MTBE is manufactured by the chemical reaction of methanol and isobutylene..

MTBE is used as a fuel additive to raise the octane number of gasoline and to reduce air pollution. It is also used as a solvent in the paint, plastic, and rubber industries..

MTBE is a health hazard. It is a central nervous system depressant and can cause headache, dizziness, nausea, and vomiting. Inhaling high concentrations of MTBE can cause paralysis and death. MTBE has also been linked to cancer in animals..

The U.S. Environmental Protection Agency (EPA) has banned the use of MTBE in gasoline sold in the United States..

3D structure

Cartesian coordinates

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

2D drawing

 

Methyl Tert-Butyl Ether BZLVMXJERCGZMT-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Methyl Tert-Butyl Ether

 

Molecule descriptors

 
IUPAC namemethyl tert-butyl ether
InChI codeInChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
InChI KeyBZLVMXJERCGZMT-UHFFFAOYSA-N
SMILESC(OC)(C)(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 namemethyl tert-butyl ether
Molecular formulaC5H12O
Molecular weight88.1482
Melting point (ºC)-109
Boiling point (ºC)55
Density (g/cm3)0.740
Molar refractivity27.27
LogP1.4
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.