Molecular properties
- Formula
- C5H6O4
- Molar mass
- 130.10 g·mol−1
- Exact mass
- 130.0266 Da
- 3
- 2
- 4
- 74.60 Ų
- -0.1 (PubChem computed XLogP3-AA descriptor)
- CAS
- 97-65-4
- PubChem CID
- 811
Molecule record
Itaconic acid
C5H6O4
130.10 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
Alkene
Carboxylic acid
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | -0.1 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 2-Methylenesuccinic acid
- 2-Propene-1,2-dicarboxylic acid
- 2-methylenebutanedioic acid
- 2-methylidenebutanedioic acid
- 202-599-6
- 97-65-4
- Butanedioic acid, methylene-
- CHEBI:30838
Show all 22 synonyms
- DTXCID006608
- DTXSID2026608
- Itaconicacid
- METHYLENESUCCINIC ACID
- MFCD00004260
- Methylenebutanedioic acid
- NSC-3357
- Propylenedicarboxylic acid
- Q4516562YH
- RefChem:792464
- Succinic acid, methylene-
- hydron;2-methylidenebutanedioate
- itaconate
- methylidenebutanedioate
Structure identifiers
- Canonical SMILES
- C=C(CC(=O)O)C(=O)O
- Isomeric SMILES
- C=C(CC(=O)O)C(=O)O
- InChI
- InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
- InChIKey
- LVHBHZANLOWSRM-UHFFFAOYSA-N
- PubChem CID
- 811
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)
1645 cm−1C=C alkene (simulated)
2960 cm−1sp3 C-H (simulated)
Simulated NMR
On-demand educational prediction for Itaconic acid; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for Itaconic 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.