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Molecule
Sodium Β-Glycerophosphate
CAS: 819-83-0 · C3H9Na2O6P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 819-83-0
- Molecular Formula
- C3H9Na2O6P
- Molecular Mass
- 218.05 g/mol
Identifiers
CAS Registry Number
819-83-0
SMILES
O=P(O)(O)OC(CO)CO.[Na].[Na]
InChI Key
UQVSFONYLAZJDB-UHFFFAOYSA-N
InChI
InChI=1S/C3H9O6P.2Na/c4-1-3(2-5)9-10(6,7)8;;/h3-5H,1-2H2,(H2,6,7,8);;
Names and Synonyms
- Sodium Β-Glycerophosphate Synonym
- 1,2,3-Propanetriol, 2-(dihydrogen phosphate), sodium salt (1:2) Synonym
- Glycerol, 2-(dihydrogen phosphate), disodium salt Synonym
- 1,2,3-Propanetriol, 2-(dihydrogen phosphate), disodium salt Synonym
- Sodium β-glycerol phosphate Synonym
- Sodium glycerophosphate (Na2O6PC3H7) Synonym
- Disodium β-glycerophosphate Synonym
- Disodium glycerol 2-phosphate Synonym
- Sodium β-glycerophosphate Synonym
- Disodium glycerophosphate Synonym
- β-Glycerophosphate disodium Synonym
- β-Phosphoglycerol sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.05 g/mol | CAS Common Chemistry |
| 218.053 g/mol | RDKit | |
| 220.069 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P(O)(O)OC(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C3H9O6P.2Na/c4-1-3(2-5)9-10(6,7)8;;/h3-5H,1-2H2,(H2,6,7,8);; | CAS Common Chemistry |
| InChI Key | InChIKey=UQVSFONYLAZJDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium β-glycerophosphate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 107.22000000000001 Ų | RDKit |
| 107.22 Ų | RDKit | |
| LogP | -2.3127 | RDKit |
| Molar Refractivity | 42.59670000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 217.99321319799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 218.05 g/mol. Edit any field — others recompute live.
