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Molecule record

Acetylacetone

C5H8O2

100.12 g/mol

2D structure for Acetylacetone

Molecular properties

Formula
C5H8O2
Molar mass
100.12 g·mol−1
Exact mass
100.0524 Da
2
0
2
34.10 Ų
0.4 (PubChem computed XLogP3-AA descriptor)
CAS
123-54-6
PubChem CID
31261

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

Ketone

Physical properties

PropertyValueConditionsSource
Logp0.4PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 123-54-6
  • 2,4-Dioxopentane
  • 2,4-Pentanedione
  • 2-Propanone, acetyl-
  • 204-634-0
  • 46R950BP4J
  • ACAC
  • ACETYL ACETONE
Show all 22 synonyms
  • Acetoacetone
  • Acetone, acetyl-
  • Acetyl 2-propanone
  • CHEBI:14750
  • DTXCID601979
  • DTXSID4021979
  • Diacetylmethane
  • Hacac
  • NSC-5575
  • Pentan-2,4-dione
  • Pentane-2,4-dione
  • Pentanedione
  • Pentanedione-2,4
  • RefChem:5511

Structure identifiers

Canonical SMILES
CC(=O)CC(=O)C
Isomeric SMILES
CC(=O)CC(=O)C
InChI
InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
InChIKey
YRKCREAYFQTBPV-UHFFFAOYSA-N
PubChem CID
31261

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)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for Acetylacetone; not experimental data.

Simulated EI mass spectrum

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