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

Molecule descriptors

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

• 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

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 Ų are required. Thus, molecules with a polar surface area greater than 140 Ų tend to be poorly permeable to cell membranes.