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Molecule
Trisodium Citrate
CAS: 68-04-2 · C6H8Na3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68-04-2
- Molecular Formula
- C6H8Na3O7
- Molecular Mass
- 261.09 g/mol
Identifiers
CAS Registry Number
68-04-2
SMILES
O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na].[Na].[Na]
InChI Key
LUVOJBWJNHWVNG-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7.3Na/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);;;
Names and Synonyms
- Trisodium Citrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, sodium salt (1:3) Synonym
- Citric acid, trisodium salt Synonym
- Sodium citrate (Na3C6H5O7) Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trisodium salt Synonym
- Citnatin Synonym
- Citrosodine Synonym
- Sodium citrate anhydrous Synonym
- Trisodium citrate Synonym
- Sodium citrate Synonym
- Citreme Synonym
- Citrosodina Synonym
- Natrocitral Synonym
- Unifine P 3 Synonym
- P 3 Synonym
- Cystemme Synonym
- Urisal Synonym
- Ional Synonym
- 331iii Synonym
- Citra-lock Synonym
- 2-Hydroxy-1,2,3-propanetricarboxylic acid trisodium salt Synonym
- S 1804-500G Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.09 g/mol | CAS Common Chemistry |
| 261.093 g/mol | RDKit | |
| 264.117 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trisodium_citrate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C(O)CC(O)(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.3Na/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);;; | CAS Common Chemistry |
| InChI Key | InChIKey=LUVOJBWJNHWVNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trisodium citrate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 132.13 Ų | RDKit |
| LogP | -2.3908999999999985 | RDKit |
| -2.3909 | RDKit | |
| Molar Refractivity | 54.3532 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 260.996310436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 261.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8Na3O7.
