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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 Weight:
83.042 g/mol
Names and Synonyms:
Sodium Diacetate
Common Name
Sodium acetate (1:2)
Synonym
Sodium hydrogen diacetate
Synonym
Sodium diacetate
Synonym
Sodium acid acetate
Synonym
Dykon
Synonym
Acetic acid, sodium salt, compd. with acetic acid (1:1)
Synonym
Acetic acid, sodium salt (2:1)
Synonym
Identifiers:
SMILES:
CC(=O)O.[Na]
InChI:
InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);
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 | 83.04 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Sodium_diacetate None | Legacy Database |
| cas-canonical-smile | [Na].O=C(O)C None | Legacy Database |
| cas-inchi | InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4); None | Legacy Database |
| cas-inchi-key | InChIKey=BDKZHNJTLHOSDW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Sodium diacetate None | Legacy Database |
| wikipedia-name | Sodium diacetate None | Legacy Database |
| LogP | -0.2899000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 83.042 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 83.01089864800001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.063799999999997 | RDKit |