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Molecule record

PROPYL PROPIONATE

C6H12O2

116.16 g/mol

2D structure for PROPYL PROPIONATE

Molecular properties

Formula
C6H12O2
Molar mass
116.16 g·mol−1
Exact mass
116.0837 Da
1
0
2
26.30 Ų
1.7 (PubChem computed XLogP3-AA descriptor)
CAS
106-36-5
PubChem CID
7803

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
Logp1.7PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • AI3-24357
  • BRN 1699993
  • DTXSID4042337
  • EINECS 203-389-7
  • FEMA No. 2958
  • G09TRV00GK
  • NSC 72022
  • NSC-72022
Show all 22 synonyms
  • Propanoic acid, propyl ester
  • Propionic acid n-propyl ester
  • Propionic acid, propyl ester
  • Propyl ester of propanoic acid
  • Propyl propanoate
  • Propyl propionate (natural)
  • Propyl-propanoate
  • Propylester kyseliny propionove
  • Propylester kyseliny propionove [Czech]
  • UNII-G09TRV00GK
  • n-Propyl n-propanoate
  • n-Propyl n-propionate
  • n-Propyl propanoate
  • n-Propyl propionate

Structure identifiers

Canonical SMILES
CCCOC(=O)CC
Isomeric SMILES
CCCOC(=O)CC
InChI
InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3
InChIKey
MCSINKKTEDDPNK-UHFFFAOYSA-N
PubChem CID
7803

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 PROPIONATE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for PROPYL PROPIONATE; 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