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Molecule
Sodium Citrate Dihydrate
CAS: 6132-04-3 · C6H12Na3O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6132-04-3
- Molecular Formula
- C6H12Na3O9
- Molecular Mass
- 297.12 g/mol
Identifiers
CAS Registry Number
6132-04-3
SMILES
O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na].[Na].[Na]
InChI Key
PQRTVVJRFXOOGJ-UHFFFAOYSA-N
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
Names and Synonyms
- Sodium Citrate Dihydrate Common Name
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, sodium salt, hydrate (1:3:2) Synonym
- Citric acid, trisodium salt, dihydrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trisodium salt, dihydrate Synonym
- Sodium citrate dihydrate Synonym
- Trisodium citrate dihydrate Synonym
- N 1560 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.12 g/mol | CAS Common Chemistry |
| 297.123 g/mol | RDKit | |
| 300.147 g/mol | chempirical lib | |
| 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 |
| 195.13 Ų | RDKit | |
| LogP | -4.040299999999998 | RDKit |
| -4.0403 | RDKit | |
| Molar Refractivity | 61.58080000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 297.017439804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 297.12 g/mol. Edit any field — others recompute live.
