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

What is the Crotonaldehyde?

The molecule Crotonaldehyde presents a molecular formula of C4H6O and its IUPAC name is crotonaldehyde.

Crotonaldehyde is a molecule with the chemical formula CH3CH=CHCHO. It is a colorless liquid with a characteristic almond-like odor. It is a member of the aldehyde family of molecules. Crotonaldehyde is produced naturally by the breakdown of carbohydrates in plants. It is also a product of the combustion of tobacco and other organic materials..

Crotonaldehyde is used in the manufacture of dyes, flavors, and fragrances. It is also used as a reagent in the synthesis of other chemicals..

Health effects of crotonaldehyde exposure.

Crotonaldehyde is a toxic substance that can cause health effects if inhaled, ingested, or absorbed through the skin. Exposure to crotonaldehyde can irritate the eyes, nose, throat, and skin. It can also cause dizziness, headache, nausea, and vomiting. Prolonged exposure to crotonaldehyde can damage the liver and kidney..

Sources of crotonaldehyde exposure.

Crotonaldehyde is produced naturally by the breakdown of carbohydrates in plants. It is also a product of the combustion of tobacco and other organic materials..

Crotonaldehyde can be found in the air, water, and soil. It can also be found in some consumer products, such as adhesives, cleaning products, and paints..

How to reduce exposure to crotonaldehyde.

If you must work with or be around crotonaldehyde, take the following precautions to reduce your exposure:.

-Wear protective clothing, including a respirator or face mask..

-Work in a well-ventilated area..

-Avoid skin contact with crotonaldehyde..

-Wash your hands and face thoroughly after exposure..

-Do not eat, drink, or smoke in areas where crotonaldehyde is present..

3D structure

Cartesian coordinates

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

2D drawing


Crotonaldehyde MLUCVPSAIODCQM-NSCUHMNNSA-N chemical compound 2D structure molecule svg


Molecule descriptors

IUPAC namecrotonaldehyde
InChI codeInChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2

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 namecrotonaldehyde
Molecular formulaC4H6O
Molecular weight70.0898
Melting point (ºC)-
Boiling point (ºC)104
Density (g/cm3)0.850
Molar refractivity21.07
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.