1-Methyl-3-Ethylbenzene

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 1-Methyl-3-Ethylbenzene are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 1-Methyl-3-Ethylbenzene?

The molecule 1-Methyl-3-Ethylbenzene presents a molecular formula of C9H12 and its IUPAC name is 1-methyl-3-ethylbenzene.

1-Methyl-3-ethylbenzene is a molecule with the chemical formula C9H12. It is a colorless liquid with a boiling point of 154.4°C and a density of 0.874 g/mL..

This molecule lies as an aromatic compound, meaning that it contains a ring of carbon atoms with alternating double and single bonds. The molecule's structure is similar to that of other common aromatic compounds such as toluene and xylene..

The main difference between 1-methyl-3-ethylbenzene and these other molecules is the substitution of one methyl group for an ethyl group on the benzene ring. This substitution alters the molecule's physical and chemical properties in a number of ways..

For example, 1-methyl-3-ethylbenzene is less volatile than toluene and xylene, and it has a higher boiling point. This makes it less likely to evaporate into the air and more likely to stay in liquid form at room temperature..

The presence of the ethyl group also makes 1-methyl-3-ethylbenzene more soluble in water than toluene and xylene. This is because the ethyl group can form hydrogen bonds with water molecules, while the methyl group cannot..

1-Methyl-3-ethylbenzene is used as a solvent in a variety of industrial and commercial applications. It is also a starting material for the synthesis of other chemicals, including pesticides, dyes, and pharmaceuticals..

3D structure

Cartesian coordinates

Geometry of 1-Methyl-3-Ethylbenzene in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

1-Methyl-3-Ethylbenzene ZLCSFXXPPANWQY-UHFFFAOYSA-N chemical compound 2D structure molecule svg
1-Methyl-3-Ethylbenzene

 

Molecule descriptors

 
IUPAC name1-methyl-3-ethylbenzene
InChI codeInChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
InChI KeyZLCSFXXPPANWQY-UHFFFAOYSA-N
SMILESc1c(cccc1CC)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 name1-methyl-3-ethylbenzene
Molecular formulaC9H12
Molecular weight120.192
Melting point (ºC)-96
Boiling point (ºC)161
Density (g/cm3)0.865
Molar refractivity41.18
LogP2.6
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.