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Molecule record

tert-Butyl propionate

C7H14O2

130.18 g/mol

2D structure for tert-Butyl propionate

Molecular properties

Formula
C7H14O2
Molar mass
130.18 g·mol−1
Exact mass
130.0994 Da
1
0
2
26.30 Ų
1.6 (PubChem computed XLogP3-AA descriptor)
CAS
20487-40-5
PubChem CID
88561

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
Logp1.6PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1,1-Dimethylethyl propanoate
  • 1,1-Dimethylethyl propionate
  • 20487-40-5
  • 43953CC10D
  • 606-566-0
  • C2H5C(O)OC(CH3)3
  • DTXCID8096950
  • DTXSID20174459
Show all 20 synonyms
  • JAELLLITIZHOGQ-UHFFFAOYSA-N
  • MFCD00009304
  • Propanoic acid, 1,1-dimethylethyl ester
  • Propionic acid, tert-butyl ester
  • RefChem:188222
  • SCHEMBL63935
  • UNII-43953CC10D
  • propanoic acid t butyl ester
  • t-Butyl propanoate
  • t-butyl propionate
  • tert-Butylpropionate
  • tert-butyl propanoate

Structure identifiers

Canonical SMILES
CCC(=O)OC(C)(C)C
Isomeric SMILES
CCC(=O)OC(C)(C)C
InChI
InChI=1S/C7H14O2/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3
InChIKey
JAELLLITIZHOGQ-UHFFFAOYSA-N
PubChem CID
88561

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 tert-Butyl propionate; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for tert-Butyl 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