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Molecule record

ETHYL BUTYRATE

C6H12O2

116.16 g/mol

2D structure for ETHYL BUTYRATE

Molecular properties

Formula
C6H12O2
Molar mass
116.16 g·mol−1
Exact mass
116.0837 Da
1
0
2
26.30 Ų
1.3 (PubChem computed XLogP3-AA descriptor)
CAS
105-54-4
PubChem CID
7762

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
Logp1.3PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 105-54-4
  • 203-306-4
  • Butanoic acid, ethyl ester
  • Butyric acid ethyl ester
  • Butyric ester
  • Butyric ether
  • CHEBI:88764
  • DTXCID4020111
Show all 20 synonyms
  • DTXSID6040111
  • Ethyl 1-butyrate
  • Ethyl butanoate
  • Ethyl ester of butanoic acid
  • Ethyl n-butanoate
  • Ethyl n-butyrate
  • FEMA No. 2427
  • NSC 8857
  • NSC-8857
  • RefChem:5809
  • UFD2LZ005D
  • n-Butyric acid ethyl ester

Structure identifiers

Canonical SMILES
CCCC(=O)OCC
Isomeric SMILES
CCCC(=O)OCC
InChI
InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
InChIKey
OBNCKNCVKJNDBV-UHFFFAOYSA-N
PubChem CID
7762

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 ETHYL BUTYRATE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for ETHYL 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