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Molecule record

Butyl butyrate

C8H16O2

144.21 g/mol

2D structure for Butyl butyrate

Molecular properties

Formula
C8H16O2
Molar mass
144.21 g·mol−1
Exact mass
144.1150 Da
1
0
2
26.30 Ų
2.2 (PubChem computed XLogP3-AA descriptor)
CAS
109-21-7
PubChem CID
7983

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
Logp2.2PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1-Butyl butyrate
  • 109-21-7
  • 1BHV00T1M4
  • 203-656-8
  • Butanoic acid, butyl ester
  • Butyl butanoate
  • Butyl butylate
  • Butyl n-butyrate
Show all 21 synonyms
  • Butylbutyrate
  • Butyric acid n-butyl ester
  • Butyric acid, butyl ester
  • CHEBI:87429
  • DTXCID5021702
  • DTXSID7041702
  • FEMA No. 2186
  • N-BUTYL N-BUTYRATE
  • NSC-8458
  • RefChem:122231
  • n-Butyl butanoate
  • n-Butyl butyrate
  • n-Butyl n-butanoate

Structure identifiers

Canonical SMILES
CCCCOC(=O)CCC
Isomeric SMILES
CCCCOC(=O)CCC
InChI
InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
InChIKey
XUPYJHCZDLZNFP-UHFFFAOYSA-N
PubChem CID
7983

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 butyrate; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 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