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Molecule
Trisodium Isocitrate
CAS: 1637-73-6 · C6H8Na3O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1637-73-6
- Molecular Formula
- C6H8Na3O7
- Molecular Mass
- 261.09 g/mol
Identifiers
CAS Registry Number
1637-73-6
SMILES
O=C(O)CC(C(=O)O)C(O)C(=O)O.[Na].[Na].[Na]
InChI Key
KOCHEPPBLHXCPQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7.3Na/c7-3(8)1-2(5(10)11)4(9)6(12)13;;;/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13);;;
Names and Synonyms
- Trisodium Isocitrate Common Name
- Pentaric acid, 3-carboxy-2,3-dideoxy-, sodium salt (1:3) Synonym
- Isocitric acid, trisodium salt Synonym
- Pentaric acid, 3-carboxy-2,3-dideoxy-, trisodium salt Synonym
- Sodium isocitrate Synonym
- Trisodium isocitrate Synonym
- Trisodium DL-isocitrate Synonym
- DL-Isocitric acid, trisodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.09 g/mol | CAS Common Chemistry |
| 261.093 g/mol | RDKit | |
| 264.117 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CC(C(=O)O)C(O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.3Na/c7-3(8)1-2(5(10)11)4(9)6(12)13;;;/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13);;; | CAS Common Chemistry |
| InChI Key | InChIKey=KOCHEPPBLHXCPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trisodium isocitrate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 132.13 Ų | RDKit |
| LogP | -2.534999999999999 | RDKit |
| -2.535 | RDKit | |
| Molar Refractivity | 54.2832 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 260.996310436 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 |
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200 ppm
180
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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 = 261.09 g/mol. Edit any field — others recompute live.
