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Molecule record

TERT-BUTYL ACETATE

C6H12O2

116.16 g/mol

2D structure for TERT-BUTYL ACETATE

Molecular properties

Formula
C6H12O2
Molar mass
116.16 g·mol−1
Exact mass
116.0837 Da
1
0
2
26.30 Ų
1.8 (PubChem computed XLogP3-AA descriptor)
CAS
540-88-5
PubChem CID
10908

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
Logp1.8PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1,1-Dimethyl acetate
  • 1,1-dimethylethyl acetate
  • 208-760-7
  • 540-88-5
  • 76N22HKP3X
  • Acetic acid, 1,1-dimethylethyl ester
  • Acetic acid, tert-butyl ester
  • Butyl acetate, tert-
Show all 20 synonyms
  • DTXCID702055
  • DTXSID1022055
  • MFCD00008807
  • NSC 59719
  • NSC-59719
  • RefChem:188195
  • Texaco lead appreciator
  • t-Butyl acetate
  • tert-Butyl ester of acetic acid
  • tert-Butyl ethanoate
  • tert-butylacetate
  • tert.-Butyl acetate

Structure identifiers

Canonical SMILES
CC(=O)OC(C)(C)C
Isomeric SMILES
CC(=O)OC(C)(C)C
InChI
InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3
InChIKey
WMOVHXAZOJBABW-UHFFFAOYSA-N
PubChem CID
10908

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 ACETATE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for TERT-BUTYL 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
TERT-BUTYL ACETATE - Formula, Structure, Properties, IR and spectroscopy data | ChemArche