What is the molecular formula of Isoamyl Formate?

Isoamyl Formate has a molecular formula of C 6 H 12 O 2

What is the InChI Key of Isoamyl Formate molecule?

The InChI Key of Isoamyl Formate is: XKYICAQFSCFURC-UHFFFAOYSA-N.

What is the molecular weight of Isoamyl Formate?

Isoamyl Formate presents a molecular weight of 116.158 g/mol.

Isoamyl Formate

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

Table of Contents

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

What is the Isoamyl Formate?

The molecule Isoamyl Formate presents a molecular formula of C₆H₁₂O₂ and its IUPAC name is isoamyl formate.

Isoamyl formate is an ester with the molecular formula CH3CO2C3H7. It is a clear, colorless liquid with a fruity odor. It is used as a flavoring agent in food and beverages..

Isoamyl formate is produced by the esterification of isovaleric acid and methanol. It is also produced by the fermentation of glucose..

Isoamyl formate is used as a flavoring agent in food and beverages. It is also used as a solvent for paints, inks, and resins..

Isoamyl formate is a clear, colorless liquid with a fruity odor. It is soluble in water and insoluble in oil. It has a boiling point of 132°C and a melting point of -24°C..

Isoamyl formate is flammable and should be kept away from heat and ignition sources. It should be stored in a cool, dry place..

3D structure

Cartesian coordinates

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

2D drawing

Isoamyl Formate XKYICAQFSCFURC-UHFFFAOYSA-N chemical compound 2D structure molecule svg — Isoamyl Formate

Molecule descriptors

IUPAC name	isoamyl formate
InChI code	InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
InChI Key	XKYICAQFSCFURC-UHFFFAOYSA-N
SMILES	C(=O)OCCC(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:

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	isoamyl formate
Molecular formula	C₆H₁₂O₂
Molecular weight	116.158
Melting point (ºC)	-93
Boiling point (ºC)	124
Density (g/cm³)	0.880
Molar refractivity	32.63
LogP	1.8
Topological polar surface area	50.2

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.