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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 Weight:
97.01899999999999 g/mol
Names and Synonyms:
Propanoic Acid, 2-Hydroxy-, Lithium Salt (1:1), (2S)-
L-Lactic acid lithium salt
Lithium (S)-2-hydroxypropanoate
(S)-2-Hydroxypropionic acid lithium salt
Lithium L(+)-lactate
Lithium L-lactate
Propanoic acid, 2-hydroxy-, monolithium salt, (2S)-
Propanoic acid, 2-hydroxy-, monolithium salt, (S)-
Lactic acid, monolithium salt, L-
Propanoic acid, 2-hydroxy-, lithium salt (1:1), (2S)-
Identifiers:
SMILES:
C[C@H](O)C(=O)O.[Li]
InChI:
InChI=1S/C3H6O3.Li/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/t2-;/m0./s1
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 97.02 g/mol | Legacy Database |
| cas-canonical-smile | [Li].O=C(O)C(O)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O3.Li/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/t2-;/m0./s1 None | Legacy Database |
| cas-inchi-key | InChIKey=MCPIIUKZBQXOSD-DKWTVANSSA-N None | Legacy Database |
| cas-name | Propanoic acid, 2-hydroxy-, lithium salt (1:1), (2S)- None | Legacy Database |
| LogP | -0.929 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 97.01899999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 97.04769860200001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 57.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.070599999999995 | RDKit |
