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Molecule record

ISOPROPYL PROPIONATE

C6H12O2

116.16 g/mol

2D structure for ISOPROPYL PROPIONATE

Molecular properties

Formula
C6H12O2
Molar mass
116.16 g·mol−1
Exact mass
116.0837 Da
1
0
2
26.30 Ų
1.4 (PubChem computed XLogP3-AA descriptor)
CAS
637-78-5
PubChem CID
12508

Interactions

Polarity
Polar functional group with nonpolar contribution from the carbon skeleton.
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

Ester

Physical properties

PropertyValueConditionsSource
Logp1.4PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1-Methylethyl propanoate
  • 2-propyl propionate
  • 637-78-5
  • C2H5C(O)OCH(CH3)2
  • DTXSID6060927
  • EINECS 211-300-8
  • FEMA 2959
  • FEMA No. 2959
Show all 22 synonyms
  • ISOPROPYL PROPIONATE [FHFI]
  • Isopropyl ester of propanoic acid
  • Isopropyl propanoate
  • Isopropyl propionic acid
  • NGB0AK08T9
  • Propanoic acid, 1-methylethyl ester
  • Propionic acid, isopropyl ester
  • RefChem:149835
  • UN 2409
  • UNII-NGB0AK08T9
  • iso-Propyl n-propionate
  • iso-Propyl propanoate
  • iso-propyl propionate
  • propan-2-yl propanoate

Structure identifiers

Canonical SMILES
CCC(=O)OC(C)C
Isomeric SMILES
CCC(=O)OC(C)C
InChI
InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3
InChIKey
IJMWOMHMDSDKGK-UHFFFAOYSA-N
PubChem CID
12508

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

1740 cm−1C=O ester (simulated)
1180 cm−1C-O ester (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for ISOPROPYL PROPIONATE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for ISOPROPYL 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