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Molecule
Sodium 1,2,3-Propanetricarboxylate Hydrate (4:2:3)
CAS: 6132-05-4 · C6H10Na2O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6132-05-4
- Molecular Formula
- C6H10Na2O8
- Molecular Mass
- 256.12 g/mol
Identifiers
CAS Registry Number
6132-05-4
SMILES
O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na].[Na]
InChI Key
XMDVRPCTARRQCY-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7.2Na.H2O/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);;;1H2
Names and Synonyms
- Sodium 1,2,3-Propanetricarboxylate Hydrate (4:2:3) Systematic Name
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, sodium salt, hydrate (2:4:3) Synonym
- Citric acid, disodium salt, sesquihydrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, disodium salt, hydrate (2:3) Synonym
- Sodium 1,2,3-propanetricarboxylate hydrate (4:2:3) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.12 g/mol | CAS Common Chemistry |
| 256.118 g/mol | RDKit | |
| 258.134 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/C6H8O7.2Na.H2O/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);;;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XMDVRPCTARRQCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 1,2,3-propanetricarboxylate hydrate (4:2:3) | 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 | 163.63 Ų | RDKit |
| LogP | -2.8347999999999995 | RDKit |
| -2.8348 | RDKit | |
| Molar Refractivity | 52.21300000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 256.01710584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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100
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40
20
0 ppm
| 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 = 256.12 g/mol. Edit any field — others recompute live.
