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Molecule record

tert-Butyl benzoate

C11H14O2

178.23 g/mol

2D structure for tert-Butyl benzoate

Molecular properties

Formula
C11H14O2
Molar mass
178.23 g·mol−1
Exact mass
178.0994 Da
5
0
2
26.30 Ų
2.8 (PubChem computed XLogP3-AA descriptor)
CAS
774-65-2
PubChem CID
69886

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

Alkene
Aromatic ring

Physical properties

PropertyValueConditionsSource
Logp2.8PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1,1-Dimethylethyl benzoate
  • 212-267-2
  • 774-65-2
  • AI3-10557
  • Benzoic acid t-butyl ester
  • Benzoic acid tert-butyl ester
  • Benzoic acid, 1,1-dimethylethyl ester
  • CHEBI:34034
Show all 20 synonyms
  • DTXCID70150602
  • DTXSID50228111
  • EINECS 212-267-2
  • MFCD00048244
  • NSC-42534
  • RefChem:1099574
  • Trimethylcarbinol benzoate
  • ZWY8SFF36W
  • t-butyl benzoate
  • tert-butylbenzoate
  • tert.-Butyl benzoate
  • tertbutyl benzoate

Structure identifiers

Canonical SMILES
CC(C)(C)OC(=O)C1=CC=CC=C1
Isomeric SMILES
CC(C)(C)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKey
LYDRKKWPKKEMNZ-UHFFFAOYSA-N
PubChem CID
69886

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

1645 cm−1C=C alkene (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for tert-Butyl benzoate; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for tert-Butyl benzoate; 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