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Molecule
Sodium Acetate Trihydrate
CAS: 6131-90-4 · C2H10NaO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6131-90-4
- Molecular Formula
- C2H10NaO5
- Molecular Mass
- 137.09 g/mol
Identifiers
CAS Registry Number
6131-90-4
SMILES
CC(=O)O.O.O.O.[Na]
InChI Key
UCRNFUVTKPHVJL-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O2.Na.3H2O/c1-2(3)4;;;;/h1H3,(H,3,4);;3*1H2
Names and Synonyms
- Sodium Acetate Trihydrate Common Name
- Acetic acid, sodium salt, hydrate (1:1:3) Synonym
- Acetic acid, sodium salt, trihydrate Synonym
- Sodium acetate trihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.09 g/mol | CAS Common Chemistry |
| 137.08700000000002 g/mol | RDKit | |
| 137.087 g/mol | RDKit | |
| 138.095 g/mol | chempirical lib | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.45 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Na].O=C(O)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O2.Na.3H2O/c1-2(3)4;;;;/h1H3,(H,3,4);;3*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UCRNFUVTKPHVJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57.9 °C | CAS Common Chemistry |
| Name | Sodium acetate trihydrate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 131.8 Ų | RDKit |
| LogP | -2.7640000000000002 | RDKit |
| -2.764 | RDKit | |
| Molar Refractivity | 29.905199999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 137.04259270000003 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 = 137.09 g/mol; density = 1.450 g/mL. Edit any field — others recompute live.
