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Molecule record

Butyl acetate

C6H12O2

116.16 g/mol

2D structure for 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
123-86-4
PubChem CID
31272

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

Ether

Physical properties

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

Common names and synonyms

  • 1-Butyl acetate
  • 1-acetoxybutane
  • 123-86-4
  • 464P5N1905
  • Acetate de butyle
  • Acetic acid n-butyl ester
  • Acetic acid, butyl ester
  • Butile (acetati di)
Show all 20 synonyms
  • Butyl ethanoate
  • Butylacetat
  • Butylacetaten
  • Butyle (acetate de)
  • Butylester kyseliny octove
  • DTXCID101982
  • DTXSID3021982
  • FEMA NO. 2174
  • N-BUTYL ACETATE
  • NSC-9298
  • Octan n-butylu
  • n-Butyl ethanoate

Structure identifiers

Canonical SMILES
CCCCOC(=O)C
Isomeric SMILES
CCCCOC(=O)C
InChI
InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
InChIKey
DKPFZGUDAPQIHT-UHFFFAOYSA-N
PubChem CID
31272

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

1100 cm−1C-O ether (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

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

Simulated EI mass spectrum

On-demand educational fragmentation for 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