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Molecule record

tert-Butyl butyrate

C8H16O2

144.21 g/mol

2D structure for tert-Butyl butyrate

Molecular properties

Formula
C8H16O2
Molar mass
144.21 g·mol−1
Exact mass
144.1150 Da
1
0
2
26.30 Ų
1.9 (PubChem computed XLogP3-AA descriptor)
CAS
2308-38-5
PubChem CID
61297

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
Logp1.9PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1,1-Dimethylethyl butanoate
  • 2308-38-5
  • AI3-06048
  • Butanoic acid, 1,1-dimethylethyl ester
  • Butanoic acid,1,1-dimethylethyl ester
  • CH3CH2CH2C(O)OC(CH3)3
  • DTXSID40177649
  • RefChem:894630
Show all 22 synonyms
  • SCHEMBL10446
  • SCHEMBL10739380
  • SCHEMBL126947
  • SCHEMBL2410619
  • SCHEMBL2802412
  • SCHEMBL3866035
  • SCHEMBL7422594
  • SCHEMBL8868668
  • butanoic acid tert-butyl ester
  • butyric acid tert-butyl ester
  • starbld0037796
  • t-butyl butyrate
  • tert-Butyl butyrate #
  • tert-butyl butanoate

Structure identifiers

Canonical SMILES
CCCC(=O)OC(C)(C)C
Isomeric SMILES
CCCC(=O)OC(C)(C)C
InChI
InChI=1S/C8H16O2/c1-5-6-7(9)10-8(2,3)4/h5-6H2,1-4H3
InChIKey
TWBUVVYSQBFVGZ-UHFFFAOYSA-N
PubChem CID
61297

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 butyrate; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for tert-Butyl butyrate; 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