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Molecule
Sodium Glucoheptonate
CAS: 31138-65-5 · C7H14NaO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31138-65-5
- Molecular Formula
- C7H14NaO8
- Molecular Mass
- 249.17 g/mol
Identifiers
CAS Registry Number
31138-65-5
SMILES
O=C(O)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na]
InChI Key
PZZCCEDMNRJSOC-BMZZJELJSA-N
InChI
InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/t2-,3-,4+,5-,6?;/m1./s1
Names and Synonyms
- Sodium Glucoheptonate Synonym
- D-gluco-Heptonic acid, sodium salt (1:1), (2ξ)- Synonym
- D-gluco-Heptonic acid, monosodium salt, (2ξ)- Synonym
- D-Glucoheptonic acid, monosodium salt Synonym
- Sodium glucoheptonate Synonym
- Monosodium glucoheptonate Synonym
- Cheelox 354 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.17 g/mol | CAS Common Chemistry |
| 249.17100000000002 g/mol | RDKit | |
| 249.171 g/mol | RDKit | |
| 250.179 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(O)C(O)C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/t2-,3-,4+,5-,6?;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PZZCCEDMNRJSOC-BMZZJELJSA-N | CAS Common Chemistry |
| Name | Sodium glucoheptonate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 158.68 Ų | RDKit |
| LogP | -4.512999999999996 | RDKit |
| -4.513 | RDKit | |
| Molar Refractivity | 50.50960000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 249.05863668799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 249.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14NaO8.
