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2,3-Dihydroxybutanedioic Acid
CAS: 526-83-0 | C4H6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
526-83-0
Molecular Formula:
C4H6O6
Molecular Weight:
150.08599999999998 g/mol
Names and Synonyms:
2,3-Dihydroxybutanedioic Acid
Butanedioic acid, 2,3-dihydroxy-
2,3-Dihydroxybutanedioic acid
2,3-Dihydroxy-succinic acid
Identifiers:
SMILES:
O=C(O)C(O)C(O)C(=O)O
InChI:
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 150.09 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(O)C(O)C(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=FEWJPZIEWOKRBE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,3-Dihydroxybutanedioic acid None | Legacy Database |
| LogP | -2.1226 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.08599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.016437912 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 115.06000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.285199999999996 | RDKit |
