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Molecule
Sodium Diacetate
CAS: 126-96-5 · C2H4NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 126-96-5
- Molecular Formula
- C2H4NaO2
- Molecular Mass
- 83.04 g/mol
Identifiers
CAS Registry Number
126-96-5
SMILES
CC(=O)O.[Na]
InChI Key
BDKZHNJTLHOSDW-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);
Names and Synonyms
- Sodium Diacetate Common Name
- Acetic acid, sodium salt (2:1) Synonym
- Acetic acid, sodium salt, compd. with acetic acid (1:1) Synonym
- Dykon Synonym
- Sodium acid acetate Synonym
- Sodium diacetate Synonym
- Sodium hydrogen diacetate Synonym
- Sodium acetate (1:2) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.04 g/mol | CAS Common Chemistry |
| 83.042 g/mol | RDKit | |
| 84.05 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_diacetate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4); | CAS Common Chemistry |
| InChI Key | InChIKey=BDKZHNJTLHOSDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium diacetate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | -0.2899000000000001 | RDKit |
| -0.2899 | RDKit | |
| Molar Refractivity | 19.063799999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 83.01089864800001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 83.04 g/mol. Edit any field — others recompute live.
