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Molecule
Propanoic Acid, 2-Hydroxy-, Lithium Salt (1:1), (2S)-
CAS: 27848-80-2 · C3H6LiO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27848-80-2
- Molecular Formula
- C3H6LiO3
- Molecular Mass
- 97.02 g/mol
Identifiers
CAS Registry Number
27848-80-2
SMILES
C[C@H](O)C(=O)O.[Li]
InChI Key
MCPIIUKZBQXOSD-DKWTVANSSA-N
InChI
InChI=1S/C3H6O3.Li/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/t2-;/m0./s1
Names and Synonyms
- Propanoic Acid, 2-Hydroxy-, Lithium Salt (1:1), (2S)- Systematic Name
- Propanoic acid, 2-hydroxy-, lithium salt (1:1), (2S)- Synonym
- Lactic acid, monolithium salt, L- Synonym
- Propanoic acid, 2-hydroxy-, monolithium salt, (S)- Synonym
- Propanoic acid, 2-hydroxy-, monolithium salt, (2S)- Synonym
- Lithium L-lactate Synonym
- Lithium L(+)-lactate Synonym
- (S)-2-Hydroxypropionic acid lithium salt Synonym
- Lithium (S)-2-hydroxypropanoate Synonym
- L-Lactic acid lithium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 97.02 g/mol | CAS Common Chemistry |
| 97.04769860200001 g/mol | RDKit | |
| 97.019 g/mol | RDKit | |
| 98.027 g/mol | chempirical lib | |
| Canonical SMILES | [Li].O=C(O)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O3.Li/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/t2-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MCPIIUKZBQXOSD-DKWTVANSSA-N | CAS Common Chemistry |
| Name | Propanoic acid, 2-hydroxy-, lithium salt (1:1), (2S)- | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.929 | RDKit |
| Molar Refractivity | 25.070599999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 97.01899999999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 97.02 g/mol. Edit any field — others recompute live.
