Ammonium acetate

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

What is the Ammonium acetate?

The molecule Ammonium acetate presents a molecular formula of C2H7NO2 and its IUPAC name is azanium; acetate.

Ammonium acetate is a molecule composed of two atoms of nitrogen, four atoms of hydrogen, and two atoms of oxygen. The molecular formula for ammonium acetate is NH4C2H3O2. Ammonium acetate is a white, crystalline solid that is soluble in water. It has a melting point of 118 degrees Celsius and a boiling point of 240 degrees Celsius. Ammonium acetate is used in the manufacture of dyes, inks, and photographic developers. It is also used as a food preservative and as a reagent in chemical synthesis..

3D structure

Cartesian coordinates

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

2D drawing

 

Ammonium acetate USFZMSVCRYTOJT-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Ammonium acetate

 

Molecule descriptors

 
IUPAC nameazanium; acetate
InChI codeInChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3
InChI KeyUSFZMSVCRYTOJT-UHFFFAOYSA-N
SMILESCC(=O)[O-].[NH4+]

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 nameazanium; acetate
Molecular formulaC2H7NO2
Molecular weight77.08
Melting point (ºC)110-112
Boiling point (ºC) -
Density (g/cm3) -
Molar refractivity
LogP-
Topological polar surface area41.1

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.