What is the molecular formula of Methyl 4-Methylbenzoate?

Methyl 4-Methylbenzoate has a molecular formula of C 9 H 10 O 2

What is the InChI Key of Methyl 4-Methylbenzoate molecule?

The InChI Key of Methyl 4-Methylbenzoate is: QSSJZLPUHJDYKF-UHFFFAOYSA-N.

What is the molecular weight of Methyl 4-Methylbenzoate?

Methyl 4-Methylbenzoate presents a molecular weight of 150.175 g/mol.

Methyl 4-Methylbenzoate

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Methyl 4-Methylbenzoate are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is Methyl 4-Methylbenzoate?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is the Methyl 4-Methylbenzoate?

The molecule Methyl 4-Methylbenzoate presents a molecular formula of C₉H₁₀O₂ and its IUPAC name is methyl 4-methylbenzoate.

Methyl 4-methylbenzoate (also known as M4MB) is a synthetic organic compound with the chemical formula C9H10O2. It is a colorless liquid that is insoluble in water and has a strong aromatic odor. M4MB is used as a flavor and fragrance ingredient in food, beverages, and cosmetics..

M4MB is produced by the catalytic methylation of 4-methylbenzoic acid. The reaction is typically carried out using methanol and a strong acid catalyst, such as sulfuric acid or hydrochloric acid..

M4MB has a boiling point of 216°C and a melting point of -45°C. The compound is flammable and should be stored in a cool, dry place away from heat and ignition sources..

3D structure

Cartesian coordinates

Geometry of Methyl 4-Methylbenzoate in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

Methyl 4-Methylbenzoate QSSJZLPUHJDYKF-UHFFFAOYSA-N chemical compound 2D structure molecule svg — Methyl 4-Methylbenzoate

Molecule descriptors

IUPAC name	methyl 4-methylbenzoate
InChI code	InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
InChI Key	QSSJZLPUHJDYKF-UHFFFAOYSA-N
SMILES	C(=O)(c1ccc(cc1)C)OC

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:

CAS number (Chemical Abstracts Service Registry Number) is a unique identifier is assigned to every chemical compound indexed in the CAS database.
Beilstein: The Beilstein database is a comprehensive source of information on organic chemistry, including information on chemical structures, properties, and reactions. The Beilstein database assigns unique identifiers which can be used to identify compounds in scientific literature and other sources.
ChEBI (Chemical Entities of Biological Interest): ChEBI is a database of small chemical molecules that are of interest in the field of biology.
PubChem CID (Compound Identifier): PubChem is a database of chemical compounds that is maintained by the National Institutes of Health (NIH).
RTECS number (Registry of Toxic Effects of Chemical Substances): The RTECS is a database of information on the toxic effects of chemicals, including information on their structures and properties.
ChEMBL (Compound Bioactivity Data): ChEMBL is a database of bioactivity data for small molecules, including information on their properties and structures.
CompTox Dashboard (Environmental Protection Agency): The CompTox Dashboard is a database of information on the toxicology and environmental effects of chemicals.

Physico-Chemical properties

IUPAC name	methyl 4-methylbenzoate
Molecular formula	C₉H₁₀O₂
Molecular weight	150.175
Melting point (ºC)	37
Boiling point (ºC)	104
Density (g/cm³)	-
Molar refractivity	42.69
LogP	1.8
Topological polar surface area	26.3

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow 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(K_ow) (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.