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1,2,4-Butanetricarboxylic Acid, 2-Phosphono-, Sodium Salt (1:?)
CAS: 40372-66-5 | C7H11NaO9P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40372-66-5
Molecular Formula:
C7H11NaO9P
Molecular Mass:
293.12 g/mol
Names and Synonyms:
1,2,4-Butanetricarboxylic Acid, 2-Phosphono-, Sodium Salt (1:?)
1,2,4-Butanetricarboxylic acid, 2-phosphono-, sodium salt (1:?)
1,2,4-Butanetricarboxylic acid, 2-phosphono-, sodium salt
Sodium 2-phosphono-1,2,4-butanetricarboxylate
2-Phosphono-1,2,4-butanetricarboxylic acid sodium salt
1,2,4-Tricarboxy-2-phosphonobutane sodium salt
Chelest PH 435
Identifiers:
SMILES:
O=C(O)CCC(CC(=O)O)(C(=O)O)P(=O)(O)O.[Na]
InChI:
InChI=1S/C7H11O9P.Na/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16;/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.12 g/mol | CAS Common Chemistry |
| 293.00383784200005 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CCC(C(=O)O)(CC(=O)O)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H11O9P.Na/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16;/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16); | CAS Common Chemistry |
| InChI Key | InChIKey=RTHGWTJOCVHZGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,4-Butanetricarboxylic acid, 2-phosphono-, sodium salt (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 169.42999999999998 Ų | RDKit |
| LogP | -1.0538000000000003 | RDKit |
| Molar Refractivity | 57.28750000000001 | RDKit |
