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Molecule record

Propyl acetate

C5H10O2

102.13 g/mol

2D structure for Propyl acetate

Molecular properties

Formula
C5H10O2
Molar mass
102.13 g·mol−1
Exact mass
102.0681 Da
1
0
2
26.30 Ų
1.2 (PubChem computed XLogP3-AA descriptor)
CAS
109-60-4
PubChem CID
7997

Interactions

Polarity
Often weakly polar or nonpolar unless other structural features dominate.
Acid-base behavior
Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
Intermolecular forces
Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.

Functional groups

Ether

Physical properties

PropertyValueConditionsSource
Logp1.2PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1-Acetoxypropane
  • 1-Propyl acetate
  • 109-60-4
  • 203-686-1
  • 4AWM8C91G6
  • Acetate de propyle normal
  • Acetic acid n-propyl ester
  • Acetic acid, propyl ester
Show all 21 synonyms
  • CHEBI:40116
  • DTXCID301901
  • DTXSID6021901
  • FEMA No. 2925
  • N-PROPYL ACETATE
  • NSC-72025
  • Octan propylu
  • Propyl ethanoate
  • Propylacetate
  • Propylester kyseliny octove
  • RefChem:6172
  • n-Propyl ester of acetic acid
  • n-Propyl ethanoate

Structure identifiers

Canonical SMILES
CCCOC(=O)C
Isomeric SMILES
CCCOC(=O)C
InChI
InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
InChIKey
YKYONYBAUNKHLG-UHFFFAOYSA-N
PubChem CID
7997

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

IR spectrum

ChemArche Original Educational Content(redistributable)

Simulated FTIR trace

Predicted FTIR / %T

4 cm-1 resolution / deterministic instrument profile

Hover for cursor
4000350030002500200015001000500100500wavenumber (cm−1)transmittance (%)

Peak assignments

1100 cm−1C-O ether (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for Propyl acetate; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for Propyl acetate; not experimental data.

Sources

Molecule identity

Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

simulated IR

ChemForge original educational simulation.

ChemArche Original Educational Content(redistributable)
Open source record