3-Methyl-1-Butanol

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

What is the 3-Methyl-1-Butanol?

The molecule 3-Methyl-1-Butanol presents a molecular formula of C5H12O and its IUPAC name is 3-methyl-1-butanol.

3-Methyl-1-Butanol is a molecule with the molecular formula C4H9OH. It is a clear, colorless liquid with a characteristic odor. It is insoluble in water, but miscible with most organic solvents..

3-Methyl-1-Butanol is used as a solvent and as an intermediate in the production of other chemicals. It is also used as a fuel additive and as a fragrance ingredient in cosmetics and personal care products..

Health and safety.

3-Methyl-1-Butanol is a flammable liquid and vapor. It can be harmful if inhaled or swallowed. Skin contact can cause irritation..

If 3-Methyl-1-Butanol is swallowed, call a doctor or poison control center immediately. If 3-Methyl-1-Butanol is inhaled, remove the person to fresh air and call a doctor or poison control center immediately..

In case of skin contact, flush the area with water for at least 15 minutes. If irritation persists, call a doctor. In case of eye contact, flush the eye with water for at least 15 minutes and call a doctor..

Do not use 3-Methyl-1-Butanol if you are pregnant or breastfeeding..

Do not use 3-Methyl-1-Butanol if you have liver disease..

Do not use 3-Methyl-1-Butanol if you have kidney disease..

3D structure

Cartesian coordinates

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

2D drawing

 

3-Methyl-1-Butanol PHTQWCKDNZKARW-UHFFFAOYSA-N chemical compound 2D structure molecule svg
3-Methyl-1-Butanol

 

Molecule descriptors

 
IUPAC name3-methyl-1-butanol
InChI codeInChI=1S/C6H12/c1-4-6(3)5-2/h4,6H,1,5H2,2-3H3
InChI KeyPHTQWCKDNZKARW-UHFFFAOYSA-N
SMILESOCCC(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:

Physico-Chemical properties

IUPAC name3-methyl-1-butanol
Molecular formulaC5H12O
Molecular weight88.1482
Melting point (ºC)-
Boiling point (ºC)131
Density (g/cm3)0.810
Molar refractivity27.31
LogP1.0
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.