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Glutaconic Acid
CAS: 1724-02-3 | C5H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1724-02-3
Molecular Formula:
C5H6O4
Names and Synonyms:
Glutaconic Acid
2-Pentenedioic acid
Glutaconic acid
Pentenedioic acid
1,3-Propenedicarboxylic acid
1-Propene-1,3-dicarboxylic acid
Identifiers:
SMILES:
O=C(O)C=CCC(=O)O
InChI:
InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)
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 |
|---|---|---|
| Physical Properties | 130.10 g/mol | Legacy Database |
| https://en.wikipedia.org/wiki/Glutaconic_acid | Legacy Database | |
| O=C(O)C=CCC(=O)O | Legacy Database | |
| InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9) | Legacy Database | |
| InChIKey=XVOUMQNXTGKGMA-UHFFFAOYSA-N | Legacy Database | |
| 130-134 °C | Legacy Database | |
| Glutaconic acid | Legacy Database | |
| Glutaconic acid | Legacy Database | |
| 0.10190000000000005 | RDKit | |
| Molecular | 130.09900000000002 g/mol | RDKit |
| Exact | 130.026608672 g/mol | RDKit |
| Heavy | 9 count | RDKit |
| Hydrogen | 2 count | RDKit |
| 2 count | RDKit | |
| Rotatable | 3 count | RDKit |
| Aromatic | 0 count | RDKit |
| Topological | 74.6 Ų | RDKit |
| Molar | 29.02859999999999 | RDKit |
Related Molecules
Other compounds with formula C5H6O4
