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Molecule
Sodium malonate
CAS: 141-95-7 · C3H4Na2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 141-95-7
- Molecular Formula
- C3H4Na2O4
- Molecular Mass
- 150.04 g/mol
Identifiers
CAS Registry Number
141-95-7
SMILES
O=C(O)CC(=O)O.[Na].[Na]
InChI Key
SXJCWCGNPYHALZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O4.2Na/c4-2(5)1-3(6)7;;/h1H2,(H,4,5)(H,6,7);;
Names and Synonyms
- Sodium malonate Synonym
- Disodium Malonate Synonym
- Propanedioic acid, sodium salt (1:2) Synonym
- Malonic acid, disodium salt Synonym
- Propanedioic acid, disodium salt Synonym
- Disodium malonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.04 g/mol | CAS Common Chemistry |
| 150.041 g/mol | RDKit | |
| 152.057 g/mol | chempirical lib | |
| Density | 2.08 g/cm³ | CAS Common Chemistry |
| 2.08 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Disodium_malonate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C(O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C3H4O4.2Na/c4-2(5)1-3(6)7;;/h1H2,(H,4,5)(H,6,7);; | CAS Common Chemistry |
| InChI Key | InChIKey=SXJCWCGNPYHALZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium malonate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | -1.2159 | RDKit |
| Molar Refractivity | 31.396599999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 149.99049716800002 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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Quick conversion
MW = 150.04 g/mol; density = 2.080 g/mL. Edit any field — others recompute live.
