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Molecule record

ethyl acetoacetate

C6H10O3

130.14 g/mol

2D structure for ethyl acetoacetate

Molecular properties

Formula
C6H10O3
Molar mass
130.14 g·mol−1
Exact mass
130.0630 Da
2
0
3
43.40 Ų
0.2 (PubChem computed XLogP3-AA descriptor)
CAS
141-97-9
PubChem CID
8868

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

Ether
Ketone

Physical properties

PropertyValueConditionsSource
Logp0.2PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1-Ethoxybutane-1,3-dione
  • 141-97-9
  • 3-oxobutanoic acid ethyl ester
  • Acetoacetic ester
  • Acetoctan ethylnaty
  • Active acetylacetate
  • Butanoic acid, 3-oxo-, ethyl ester
  • DTXSID2027092
Show all 21 synonyms
  • Ethyl acetyl acetate
  • Ethylacetacetat
  • Ethylester kyseliny acetoctove
  • FEMA No. 2415
  • IZP61H3TB1
  • acetoacetic acid, ethyl ester
  • active acetyl acetate
  • diacetic ether
  • ethyl 3-oxobutanoate
  • ethyl 3-oxobutyrate
  • ethyl acetylacetate
  • ethyl acetylacetonate
  • ethyl beta-ketobutyrate

Structure identifiers

Canonical SMILES
CCOC(=O)CC(=O)C
Isomeric SMILES
CCOC(=O)CC(=O)C
InChI
InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
InChIKey
XYIBRDXRRQCHLP-UHFFFAOYSA-N
PubChem CID
8868

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

1715 cm−1C=O ketone (simulated)
1100 cm−1C-O ether (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for ethyl acetoacetate; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for ethyl acetoacetate; 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
ethyl acetoacetate - Formula, Structure, Properties, IR and spectroscopy data | ChemArche