Propyl acetate

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

What is the Propyl acetate?

The molecule Propyl acetate presents a molecular formula of C5H10O2 and its IUPAC name is propyl acetate.

Propyl acetate is a molecule with the chemical formula C4H8O2. It is a clear, colorless liquid with a characteristic fruity odor. It is produced naturally by the fermentation of fruits and is also found in many essential oils. Propyl acetate is used as a solvent in many industries, including the paint, plastics, and printing industries. It is also used as a food flavoring and as an ingredient in some types of nail polish remover..

3D structure

Cartesian coordinates

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

2D drawing

 

Propyl acetate YKYONYBAUNKHLG-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Propyl acetate

 

Molecule descriptors

 
IUPAC namepropyl acetate
InChI codeInChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
InChI KeyYKYONYBAUNKHLG-UHFFFAOYSA-N
SMILESCCCOC(C)=O

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.

  • 1-Acetoxypropane
  • 1-Propyl acetate
  • 109-60-4
  • 4AWM8C91G6
  • A0044
  • ACETIC ACID,PROPYL ESTER
  • AI3-24156
  • Acetate de propyle normal
  • Acetic acid n-propyl ester
  • Acetic acid propyl ester
  • Acetic acid, n-propyl ester
  • Acetic acid, propyl ester
  • Acetic acid-n-propyl ester
  • BRN 1740764
  • CH3COOCH2CH2CH3
  • DB-040874
  • DB01670
  • DSSTox_CID_1901
  • DSSTox_GSID_21901
  • DSSTox_RID_76393
  • EC 203-686-1
  • FEMA No. 2925
  • FT-0621756
  • FT-0627474
  • HSDB 161
  • J-002310
  • LS-13075
  • MFCD00009372
  • N-PROPYL ACETATE
  • N-Propyl acetate LBG-64752
  • NCGC00249148-01
  • NCGC00259561-01
  • NSC 72025
  • NSC-72025
  • NSC72025
  • Octan propylu
  • Propyl acetate
  • Propyl ester of acetic acid
  • Propyl ethanoate
  • Propylester kyseliny octove
  • Q415750
  • STL280317
  • UN 1276
  • UN1276
  • WLN: 3OV1
  • acetic acid propyl
  • n-Propyl ethanoate
  • n-propanol acetate

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC1697403
  • CAS-109-60-4
  • UNII-4AWM8C91G6
  • AKOS008949448
  • DTXSID6021901
  • CHEMBL44857
  • CHEBI:40116
  • Tox21_202012
  • EINECS 203-686-1
  • SCHEMBL14991

Physico-Chemical properties

IUPAC namepropyl acetate
Molecular formulaC5H10O2
Molecular weight102.132
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity27.43
LogP1.0
Topological polar surface area26.3

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.