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Sodium Citrate Dihydrate
CAS: 6132-04-3 | C6H12Na3O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6132-04-3
Molecular Formula:
C6H12Na3O9
Molecular Mass:
297.12 g/mol
Names and Synonyms:
Sodium Citrate Dihydrate
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, sodium salt, hydrate (1:3:2)
Citric acid, trisodium salt, dihydrate
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trisodium salt, dihydrate
Sodium citrate dihydrate
Trisodium citrate dihydrate
N 1560
Identifiers:
SMILES:
O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na].[Na].[Na]
InChI:
InChI=1S/C6H8O7.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2
Key Properties
Melting Point
150 °C (decomp)
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 | 297.12 g/mol | CAS Common Chemistry |
| 297.123 g/mol | RDKit | |
| 297.017439804 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CC(O)(C(=O)O)CC(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PQRTVVJRFXOOGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C (decomp) | CAS Common Chemistry |
| Name | Sodium citrate dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 195.12999999999997 Ų | RDKit |
| LogP | -4.040299999999998 | RDKit |
| Molar Refractivity | 61.58080000000001 | RDKit |
