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Molecule record

Isopropyl butyrate

C7H14O2

130.18 g/mol

2D structure for Isopropyl butyrate

Molecular properties

Formula
C7H14O2
Molar mass
130.18 g·mol−1
Exact mass
130.0994 Da
1
0
2
26.30 Ų
1.7 (PubChem computed XLogP3-AA descriptor)
CAS
638-11-9
PubChem CID
61184

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
Logp1.7PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1-Methylethyl butanoate
  • 2-Propyl butanoate
  • 7P33GFV8SS
  • AI3-35952
  • BUTANOIC ACID, 1-METHYLETHYL ESTER
  • Butanoic acid, 2-methylethyl ester
  • Butyric acid, isopropyl ester
  • DTXSID5075288
Show all 22 synonyms
  • EINECS 211-320-7
  • FEMA 2935
  • FEMA No. 2935
  • ISOPROPYL BUTYRATE [FHFI]
  • Isopropyl butanoate
  • Isopropyl butyric acid
  • Isopropyl n-butyrate
  • UN 2405
  • UNII-7P33GFV8SS
  • WE(2:0(1Me)/4:0)
  • butanoic acid isopropyl ester
  • n-Butyric acid isopropyl ester
  • n-C3H7C(O)OCH(CH3)2
  • propan-2-yl butanoate

Structure identifiers

Canonical SMILES
CCCC(=O)OC(C)C
Isomeric SMILES
CCCC(=O)OC(C)C
InChI
InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3
InChIKey
FFOPEPMHKILNIT-UHFFFAOYSA-N
PubChem CID
61184

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 Isopropyl butyrate; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for Isopropyl 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