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Sodium Sesquicarbonate
CAS: 533-96-0 | CH2NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
533-96-0
Molecular Formula:
CH2NaO3
Molecular Weight:
85.01400000000001 g/mol
Names and Synonyms:
Sodium Sesquicarbonate
Carbonic acid, sodium salt (2:3)
Snowflake crystals
Sodium sesquicarbonate
Magadi Soda
SQ 810
Sesqui TM
SQ 810 Bulk
Solvay T 200
Identifiers:
SMILES:
O=C(O)O.[Na]
InChI:
InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 85.01400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.990163204 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 | 2 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 | 57.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.15839999999999999 | RDKit |
| molecular_mass | 85.01 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Sodium_sesquicarbonate None | Legacy Database |
| cas-canonical-smile | [Na].O=C(O)O None | Legacy Database |
| cas-inchi | InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4); None | Legacy Database |
| cas-inchi-key | InChIKey=WJEIYVAPNMUNIU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Sodium sesquicarbonate None | Legacy Database |
| wikipedia-name | Sodium sesquicarbonate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 16.4076 | RDKit |
