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Molecule
Lithium Pyruvate
CAS: 2922-61-4 · C3H4LiO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2922-61-4
- Molecular Formula
- C3H4LiO3
- Molecular Mass
- 95.00299999999999 g/mol
Identifiers
CAS Registry Number
2922-61-4
SMILES
CC(=O)C(=O)O.[Li]
InChI Key
MVXFVWAONSSTPH-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O3.Li/c1-2(4)3(5)6;/h1H3,(H,5,6);
Names and Synonyms
- Lithium Pyruvate Synonym
- Propanoic acid, 2-oxo-, lithium salt (1:1) Synonym
- Propanoic acid, 2-oxo-, lithium salt Synonym
- Lithium pyruvate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | [Li].O=C(O)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4O3.Li/c1-2(4)3(5)6;/h1H3,(H,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=MVXFVWAONSSTPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lithium pyruvate | CAS Common Chemistry |
| Molecular Mass | 95.00299999999999 g/mol | RDKit |
| 95.03204853800001 g/mol | RDKit | |
| 95.003 g/mol | RDKit | |
| 96.011 g/mol | chempirical lib | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | -0.7208000000000001 | RDKit |
| -0.7208 | RDKit | |
| Molar Refractivity | 24.070799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 95.00 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 95.00 g/mol. Edit any field — others recompute live.
