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Molecule
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 Mass
- 85.01 g/mol
Identifiers
CAS Registry Number
533-96-0
SMILES
O=C(O)O.[Na]
InChI Key
WJEIYVAPNMUNIU-UHFFFAOYSA-N
InChI
InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);
Names and Synonyms
- Sodium Sesquicarbonate Synonym
- Carbonic acid, sodium salt (2:3) Synonym
- Snowflake crystals Synonym
- Sodium sesquicarbonate Synonym
- Magadi Soda Synonym
- SQ 810 Synonym
- Sesqui TM Synonym
- SQ 810 Bulk Synonym
- Solvay T 200 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 85.01 g/mol | CAS Common Chemistry |
| 85.01400000000001 g/mol | RDKit | |
| 85.014 g/mol | RDKit | |
| 86.022 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_sesquicarbonate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C(O)O | CAS Common Chemistry |
| InChI | InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4); | CAS Common Chemistry |
| InChI Key | InChIKey=WJEIYVAPNMUNIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium sesquicarbonate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.15839999999999999 | RDKit |
| -0.1584 | RDKit | |
| Molar Refractivity | 16.4076 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 84.990163204 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 = 85.01 g/mol. Edit any field — others recompute live.
