2-tert-Butylphenol

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

What is the 2-tert-Butylphenol?

The molecule 2-tert-Butylphenol presents a molecular formula of C10H14O and its IUPAC name is 2-tert-butylphenol.

2-tert-Butylphenol is a molecule with the chemical formula C10H13OH. It is a white solid with a faint aromatic odor. It is insoluble in water but soluble in organic solvents..

2-tert-Butylphenol is used as an intermediate in the production of resins and plastics. It is also used as an antifoaming agent, a fragrance ingredient, and a corrosion inhibitor..

2-tert-Butylphenol can be produced by the alkylation of phenol with isobutylene..

2-tert-Butylphenol can be harmful if inhaled or ingested. Skin contact can also cause irritation..

3D structure

Cartesian coordinates

Geometry of 2-tert-Butylphenol in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

2-tert-Butylphenol WJQOZHYUIDYNHM-UHFFFAOYSA-N chemical compound 2D structure molecule svg
2-tert-Butylphenol

 

Molecule descriptors

 
IUPAC name2-tert-butylphenol
InChI codeInChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7-13H2,1-2H3
InChI KeyWJQOZHYUIDYNHM-UHFFFAOYSA-N
SMILESc1(C(C)(C)C)c(O)cccc1

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 name2-tert-butylphenol
Molecular formulaC10H14O
Molecular weight150.218
Melting point (ºC)-
Boiling point (ºC)221
Density (g/cm3)-
Molar refractivity47.74
LogP2.7
Topological polar surface area-

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.