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Trilithium Citrate Tetrahydrate
CAS: 6080-58-6 | C6H16Li3O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6080-58-6
Molecular Formula:
C6H16Li3O11
Molecular Mass:
285.01 g/mol
Names and Synonyms:
Trilithium Citrate Tetrahydrate
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, lithium salt, hydrate (1:3:4)
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trilithium salt, tetrahydrate
Trilithium citrate tetrahydrate
Identifiers:
SMILES:
O.O.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Li].[Li].[Li]
InChI:
InChI=1S/C6H8O7.3Li.4H2O/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);;;;4*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 | 285.01 g/mol | CAS Common Chemistry |
| 285.00599999999986 g/mol | RDKit | |
| 285.117274982 g/mol | RDKit | |
| Canonical SMILES | [Li].O=C(O)CC(O)(C(=O)O)CC(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.3Li.4H2O/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);;;;4*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IJICAEDBCROIST-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trilithium citrate tetrahydrate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 258.12999999999994 Ų | RDKit |
| LogP | -5.689699999999996 | RDKit |
| Molar Refractivity | 68.80840000000003 | RDKit |
