Phenethyl Acetate

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

What is the Phenethyl Acetate?

The molecule Phenethyl Acetate presents a molecular formula of C10H12O2 and its IUPAC name is phenethyl acetate.

Phenethyl acetate (PEA) is a molecule composed of two carbon atoms, an oxygen atom, and an acetate group. It is a clear, colorless liquid with a sweet, floral aroma. PEA belongs naturally in a variety of fruits and flowers, including apricots, strawberries, and roses. It is also produced synthetically for use in food, cosmetics, and pharmaceuticals..

PEA is used as a food flavoring and fragrance ingredient. It can be found in chewing gum, candy, baked goods, and ice cream. PEA is also used in perfumes, soaps, and lotions..

PEA is considered safe for human use. The European Union has set a maximum limit of 0.1% PEA in food flavorings. The United States has no established limit for PEA in food products..

In cosmetics and personal care products, PEA may be used in the formulation of a variety of products, including makeup, skin care, hair care, and fragrance products. The United States Food and Drug Administration (FDA) has approved PEA for use as a food additive and flavor ingredient..

Phenethyl acetate is a molecule composed of two carbon atoms, an oxygen atom, and an acetate group. It is a clear, colorless liquid with a sweet, floral aroma. PEA belongs naturally in a variety of fruits and flowers, including apricots, strawberries, and roses. It is also produced synthetically for use in food, cosmetics, and pharmaceuticals..

PEA is used as a food flavoring and fragrance ingredient. It can be found in chewing gum, candy, baked goods, and ice cream. PEA is also used in perfumes, soaps, and lotions..

PEA is considered safe for human use. The European Union has set a maximum limit of 0.1% PEA in food flavorings. The United States has no established limit for PEA in food products..

In cosmetics and personal care products, PEA may be used in the formulation of a variety of products, including makeup, skin care, hair care, and fragrance products. The United States Food and Drug Administration (FDA) has approved PEA for use as a food additive and flavor ingredient..

3D structure

Cartesian coordinates

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

2D drawing

 

Phenethyl Acetate MDHYEMXUFSJLGV-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Phenethyl Acetate

 

Molecule descriptors

 
IUPAC namephenethyl acetate
InChI codeInChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChI KeyMDHYEMXUFSJLGV-UHFFFAOYSA-N
SMILESC(=O)(OCCc1ccccc1)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 namephenethyl acetate
Molecular formulaC10H12O2
Molecular weight164.201
Melting point (ºC)-
Boiling point (ºC)232
Density (g/cm3)1.080
Molar refractivity47.11
LogP1.8
Topological polar surface area42.5

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.