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Molecule
Trilithium Citrate Tetrahydrate
CAS: 6080-58-6 · C6H16Li3O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6080-58-6
- Molecular Formula
- C6H16Li3O11
- Molecular Mass
- 285.01 g/mol
Identifiers
CAS Registry Number
6080-58-6
SMILES
O.O.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Li].[Li].[Li]
InChI Key
IJICAEDBCROIST-UHFFFAOYSA-N
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
Names and Synonyms
- Trilithium Citrate Tetrahydrate Common Name
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, lithium salt, hydrate (1:3:4) Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trilithium salt, tetrahydrate Synonym
- Trilithium citrate tetrahydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.01 g/mol | CAS Common Chemistry |
| 285.117274982 g/mol | RDKit | |
| 285.006 g/mol | RDKit | |
| 288.03 g/mol | chempirical lib | |
| 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 |
| 258.13 Ų | RDKit | |
| LogP | -5.689699999999996 | RDKit |
| -5.6897 | RDKit | |
| Molar Refractivity | 68.80840000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 285.00599999999986 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 285.01 g/mol. Edit any field — others recompute live.
