Molecular properties
- Formula
- C4H6O3
- Molar mass
- 102.09 g·mol−1
- Exact mass
- 102.0317 Da
- 2
- 1
- 3
- 54.40 Ų
- -0.4 (PubChem computed XLogP3-AA descriptor)
- CAS
- 541-50-4
- PubChem CID
- 96
Molecule record
acetoacetic acid
C4H6O3
102.09 g/mol
Interactions
- Polarity
- Often polar; exact polarity depends on size, substitution, and ionization state.
- 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
Alcohol
Carboxylic acid
Ketone
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | -0.4 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 3-Ketobutyric acid
- 3-OXO-BUTYRIC ACID
- 3-ketobutanoic acid
- 3-ketobutyrate
- 3-oxo-butanoic acid
- 3-oxobutanate
- 3-oxobutanoic acid
- 3-oxobutanoicacid
Show all 23 synonyms
- 3-oxobutyric acid
- 4387-93-3
- 4ZI204Y1MC
- 541-50-4
- AAE
- Acetoacitic acid
- Butanoic acid, 3-oxo-
- CHEBI:15344
- DTXCID00124932
- DTXSID00202441
- RefChem:5508
- acetylacetic acid
- beta-ketobutyric acid
- diacetate
- diacetic acid
Structure identifiers
- Canonical SMILES
- CC(=O)CC(=O)O
- Isomeric SMILES
- CC(=O)CC(=O)O
- InChI
- InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
- InChIKey
- WDJHALXBUFZDSR-UHFFFAOYSA-N
- PubChem CID
- 96
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
Peak assignments
3350 cm−1broad O-H (simulated)
3000 cm−1broad acid O-H (simulated)
1710 cm−1C=O acid (simulated)
1715 cm−1C=O ketone (simulated)
2960 cm−1sp3 C-H (simulated)
Simulated NMR
On-demand educational prediction for acetoacetic acid; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for acetoacetic acid; not experimental data.
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.