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Trisodium Isocitrate
CAS: 1637-73-6 | C6H8Na3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1637-73-6
Molecular Formula:
C6H8Na3O7
Molecular Weight:
261.093 g/mol
Names and Synonyms:
Trisodium Isocitrate
Sodium isocitrate
Trisodium DL-isocitrate
Pentaric acid, 3-carboxy-2,3-dideoxy-, trisodium salt
Trisodium isocitrate
Pentaric acid, 3-carboxy-2,3-dideoxy-, sodium salt (1:3)
DL-Isocitric acid, trisodium salt
Isocitric acid, trisodium salt
Identifiers:
SMILES:
O=C(O)CC(C(=O)O)C(O)C(=O)O.[Na].[Na].[Na]
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);;;
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 261.093 g/mol | RDKit |
| Exact | Exact Molecular Weight | 260.996310436 g/mol | RDKit |
| Heavy | Heavy Atom Count | 16 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit | |
| Rotatable | Rotatable Bonds | 5 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 132.13 Ų | RDKit |
| Physical Properties | LogP | -2.534999999999999 | RDKit |
| cas-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);;; | Legacy Database | |
| cas-inchi-key | InChIKey=KOCHEPPBLHXCPQ-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Trisodium isocitrate | Legacy Database | |
| molecular_mass | 261.09 g/mol | Legacy Database | |
| cas-canonical-smile | [Na].O=C(O)CC(C(=O)O)C(O)C(=O)O | Legacy Database | |
| Molar | Molar Refractivity | 54.2832 | RDKit |
