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Tripotassium Citrate Monohydrate
CAS: 6100-05-6 | C6H10K3O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6100-05-6
Molecular Formula:
C6H10K3O8
Molecular Mass:
327.43 g/mol
Names and Synonyms:
Tripotassium Citrate Monohydrate
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, potassium salt, hydrate (1:3:1)
Citric acid, tripotassium salt, monohydrate
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tripotassium salt, monohydrate
Tripotassium citrate monohydrate
Identifiers:
SMILES:
O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[K].[K].[K]
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
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 | 327.43 g/mol | CAS Common Chemistry |
| 327.432 g/mol | RDKit | |
| 326.92868731999994 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 57.967000000000006 | RDKit |
