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Molecule
Sodium Levulinate
CAS: 19856-23-6 · C5H8NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19856-23-6
- Molecular Formula
- C5H8NaO3
- Molecular Mass
- 139.11 g/mol
Identifiers
CAS Registry Number
19856-23-6
SMILES
CC(=O)CCC(=O)O.[Na]
InChI Key
LKYPRMXIEUMQOV-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O3.Na/c1-4(6)2-3-5(7)8;/h2-3H2,1H3,(H,7,8);
Names and Synonyms
- Sodium Levulinate Common Name
- Pentanoic acid, 4-oxo-, sodium salt (1:1) Synonym
- Levulinic acid, sodium salt Synonym
- Pentanoic acid, 4-oxo-, sodium salt Synonym
- Sodium levulinate Synonym
- 4-Oxopentanoic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.11 g/mol | CAS Common Chemistry |
| 139.106 g/mol | RDKit | |
| 140.114 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CCC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O3.Na/c1-4(6)2-3-5(7)8;/h2-3H2,1H3,(H,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=LKYPRMXIEUMQOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium levulinate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 0.05939999999999984 | RDKit |
| 0.0594 | RDKit | |
| Molar Refractivity | 33.30479999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 139.037113396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 139.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8NaO3.
