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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 Mass:
150.09 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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.09 g/mol | CAS Common Chemistry |
| 150.08599999999998 g/mol | RDKit | |
| 150.016437912 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=FEWJPZIEWOKRBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dihydroxybutanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.06000000000002 Ų | RDKit |
| LogP | -2.1226 | RDKit |
| Molar Refractivity | 27.285199999999996 | RDKit |
