3-Buten-1-Ol

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 3-Buten-1-Ol are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 3-Buten-1-Ol?

The molecule 3-Buten-1-Ol presents a molecular formula of C4H8O and its IUPAC name is 3-buten-1-ol.

Buten-1-ol, also known as methylpropene, is an organic compound with the chemical formula C4H8O. It is a clear liquid with a slightly sweet odor. It is a member of the family of compounds known as alcohols..

Buten-1-ol is produced commercially by the catalytic hydrogenation of acetylene. It is used as a solvent and as a starting material for the manufacture of other chemicals, including butyl rubber..

Buten-1-ol is a clear liquid with a boiling point of 80.6 degrees Celsius and a melting point of -89.8 degrees Celsius. It is miscible with water and insoluble in most organic solvents..

Buten-1-ol is a flammable liquid and should be stored in a cool, dry place away from heat or ignition sources..

3D structure

Cartesian coordinates

Geometry of 3-Buten-1-Ol in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

3-Buten-1-Ol ZSPTYLOMNJNZNG-UHFFFAOYSA-N chemical compound 2D structure molecule svg
3-Buten-1-Ol

 

Molecule descriptors

 
IUPAC name3-buten-1-ol
InChI codeInChI=1S/C7H6BrCl/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
InChI KeyZSPTYLOMNJNZNG-UHFFFAOYSA-N
SMILESC(=C)CCO

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 name3-buten-1-ol
Molecular formulaC4H8O
Molecular weight72.1057
Melting point (ºC)-
Boiling point (ºC)113
Density (g/cm3)0.840
Molar refractivity22.03
LogP0.6
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.