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Pentanedioic Acid, 2-Hydroxy-, Sodium Salt (1:2), (2R)-
CAS: 103404-90-6 | C5H8Na2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103404-90-6
Molecular Formula:
C5H8Na2O5
Molecular Mass:
194.09 g/mol
Names and Synonyms:
Pentanedioic Acid, 2-Hydroxy-, Sodium Salt (1:2), (2R)-
Pentanedioic acid, 2-hydroxy-, sodium salt (1:2), (2R)-
Pentanedioic acid, 2-hydroxy-, disodium salt, (R)-
Pentanedioic acid, 2-hydroxy-, disodium salt, (2R)-
Identifiers:
SMILES:
O=C(O)CC[C@@H](O)C(=O)O.[Na].[Na]
InChI:
InChI=1S/C5H8O5.2Na/c6-3(5(9)10)1-2-4(7)8;;/h3,6H,1-2H2,(H,7,8)(H,9,10);;/t3-;;/m1../s1
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 | 194.09 g/mol | CAS Common Chemistry |
| 194.09400000000002 g/mol | RDKit | |
| 194.016711916 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CCC(O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O5.2Na/c6-3(5(9)10)1-2-4(7)8;;/h3,6H,1-2H2,(H,7,8)(H,9,10);;/t3-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UVBKSRZGVBRXSI-HWYNEVGZSA-N | CAS Common Chemistry |
| Name | Pentanedioic acid, 2-hydroxy-, sodium salt (1:2), (2R)- | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | -1.4648999999999999 | RDKit |
| Molar Refractivity | 42.02040000000001 | RDKit |
