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Itaconic Acid
CAS: 97-65-4 | C5H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-65-4
Molecular Formula:
C5H6O4
Molecular Mass:
130.10 g/mol
Names and Synonyms:
Itaconic Acid
Butanedioic acid, 2-methylene-
Succinic acid, methylene-
Butanedioic acid, methylene-
2-Methylenebutanedioic acid
Itaconic acid
Methylenesuccinic acid
2-Propene-1,2-dicarboxylic acid
Propylenedicarboxylic acid
Methylenebutanedioic acid
2-Methylenesuccinic acid
NSC 3357
4-Hydroxy-2-methylene-4-oxobutanoic acid
2-Methylidenebutanedioic acid
Identifiers:
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)
Key Properties
Boiling Point
108 °C
CAS Common Chemistry
Melting Point
162-164 °C (decomp)
CAS Common Chemistry
Density
1.63 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.10 g/mol | CAS Common Chemistry |
| 130.099 g/mol | RDKit | |
| 130.026608672 g/mol | RDKit | |
| Density | 1.63 g/cm³ | CAS Common Chemistry |
| 1.632 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Itaconic_acid | CAS Common Chemistry |
| Boiling Point | 108 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=C)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162-164 °C (decomp) | CAS Common Chemistry |
| Name | Itaconic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.10189999999999988 | RDKit |
| Molar Refractivity | 29.02859999999999 | RDKit |
