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Molecule record

Methyl butyrate

C5H10O2

102.13 g/mol

2D structure for Methyl butyrate

Molecular properties

Formula
C5H10O2
Molar mass
102.13 g·mol−1
Exact mass
102.0681 Da
1
0
2
26.30 Ų
1.3 (PubChem computed XLogP3-AA descriptor)
CAS
623-42-7
PubChem CID
12180

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

  • 210-792-1
  • 623-42-7
  • BUTYRIC ACID METHYLESTER
  • Butanoic acid, methyl ester
  • Butyric acid, methyl ester
  • CGX598508O
  • DTXCID3027083
  • DTXSID5047083
Show all 21 synonyms
  • FEMA No. 2693
  • METHYL N-BUTYRATE
  • MFCD00009391
  • Methyl butanoate
  • Methyl butyrate (natural)
  • Methyl ester of butanoic acid
  • Methyl n-butanoate
  • Methyl-n-butyrate
  • NSC 9380
  • NSC-9380
  • RefChem:6020
  • WE(1:0/4:0)
  • n-Butyric acid methyl ester

Structure identifiers

Canonical SMILES
CCCC(=O)OC
Isomeric SMILES
CCCC(=O)OC
InChI
InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
InChIKey
UUIQMZJEGPQKFD-UHFFFAOYSA-N
PubChem CID
12180

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 Methyl butyrate; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for Methyl 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