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Molecule
Tripotassium Citrate Monohydrate
CAS: 6100-05-6 · C6H10K3O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6100-05-6
- Molecular Formula
- C6H10K3O8
- Molecular Mass
- 327.43 g/mol
Identifiers
CAS Registry Number
6100-05-6
SMILES
O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[K].[K].[K]
InChI Key
BIOSDDNUGLLZPN-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7.3K.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
- Tripotassium Citrate Monohydrate Common Name
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, potassium salt, hydrate (1:3:1) Synonym
- Citric acid, tripotassium salt, monohydrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tripotassium salt, monohydrate Synonym
- Tripotassium citrate monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.43 g/mol | CAS Common Chemistry |
| 327.432 g/mol | RDKit | |
| 330.456 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C(O)CC(O)(C(=O)O)CC(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.3K.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=BIOSDDNUGLLZPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tripotassium citrate monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | -3.2155999999999976 | RDKit |
| -3.2156 | RDKit | |
| Molar Refractivity | 57.967000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 326.92868731999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 327.43 g/mol. Edit any field — others recompute live.
