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Molecule record

Propyl butyrate

C7H14O2

130.18 g/mol

2D structure for Propyl butyrate

Molecular properties

Formula
C7H14O2
Molar mass
130.18 g·mol−1
Exact mass
130.0994 Da
1
0
2
26.30 Ų
1.8 (PubChem computed XLogP3-AA descriptor)
CAS
105-66-8
PubChem CID
7770

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-Propyl butyrate
  • AI3-06123
  • BRN 1745552
  • Butanoic acid, propyl ester
  • Butyric acid, propyl ester
  • CW590750SQ
  • EINECS 203-320-0
  • FEMA No. 2934
Show all 22 synonyms
  • PROPYL BUTYRATE [MI]
  • Propyl butanoate
  • Propyl butyrate (natural)
  • Propyl ester of butanoic acid
  • Propyl n-butyrate
  • Propylester kyseliny maselne
  • Propylester kyseliny maselne [Czech]
  • UNII-CW590750SQ
  • n-Butyric acid n-propyl ester
  • n-Propanol butyrate
  • n-Propyl butyrate
  • n-Propyl n-butyrate
  • n-Propyl-n-butanoate
  • n-propyl butanoate

Structure identifiers

Canonical SMILES
CCCC(=O)OCCC
Isomeric SMILES
CCCC(=O)OCCC
InChI
InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3
InChIKey
HUAZGNHGCJGYNP-UHFFFAOYSA-N
PubChem CID
7770

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 Propyl butyrate; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for Propyl 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