Heptane

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

What is the Heptane?

The molecule Heptane presents a molecular formula of C7H16 and its IUPAC name is heptane.

Heptane is an organic compound with the chemical formula C7H16. It is a colourless liquid with a strong, characteristic odour. Heptane is widely used as a solvent and as a fuel component in petrol..

Heptane is a hydrocarbon, a compound consisting of hydrogen and carbon. The name heptane comes from the Greek hepta, meaning seven, because it has seven carbon atoms. The molecular structure of heptane is a chain of seven carbon atoms with hydrogen atoms attached to them..

Heptane is a non-polar molecule. This means that the electrons in the molecule are shared equally between the atoms, and the molecule does not have a permanent dipole moment. Heptane is insoluble in water but is miscible with most organic solvents..

Heptane is a highly flammable liquid and vapor. The flash point of heptane is -4°C and the autoignition temperature is 227°C. Heptane is used as a solvent and as a fuel component in petrol. Heptane is also used in the production of rubber and plastics..

Heptane is a health hazard. Exposure to heptane can cause irritation to the skin, eyes and respiratory tract. Inhalation of heptane can cause dizziness, headache and nausea. Heptane is also a fire hazard..

3D structure

Cartesian coordinates

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

2D drawing

 

Heptane IMNFDUFMRHMDMM-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Heptane

 

Molecule descriptors

 
IUPAC nameheptane
InChI codeInChI=1S/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3
InChI KeyIMNFDUFMRHMDMM-UHFFFAOYSA-N
SMILESC(CCCCC)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 nameheptane
Molecular formulaC7H16
Molecular weight100.202
Melting point (ºC)-91
Boiling point (ºC)98
Density (g/cm3)0.684
Molar refractivity35.76
LogP3.0
Topological polar surface area25.3

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.