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Sodium Phytate
CAS: 14306-25-3 | C6H18NaO24P6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14306-25-3
Molecular Formula:
C6H18NaO24P6
Molecular Mass:
683.02 g/mol
Names and Synonyms:
Sodium Phytate
myo-Inositol, 1,2,3,4,5,6-hexakis(dihydrogen phosphate), sodium salt (1:?)
Inositol, hexakis(dihydrogen phosphate) sodium salt, myo-
myo-Inositol, hexakis(dihydrogen phosphate), sodium salt
Sodium phytate
Sodium inositol hexaphosphate
Phytic acid sodium salt
Inositol hexaphosphate sodium salt
Identifiers:
SMILES:
O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O.[Na]
InChI:
InChI=1/C6H18O24P6.Na/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);/t1-,2-,3-,4+,5-,6-;
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 | 683.02 g/mol | CAS Common Chemistry |
| 683.0200000000004 g/mol | RDKit | |
| 682.8511405160001 g/mol | RDKit | |
| Canonical SMILES | [Na].O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1/C6H18O24P6.Na/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);/t1-,2-,3-,4+,5-,6-; | CAS Common Chemistry |
| InChI Key | InChIKey=PZCMBBUEUBFPHB-ZLVNENNRNA-N | CAS Common Chemistry |
| Name | Sodium phytate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 400.56000000000006 Ų | RDKit |
| LogP | -3.5134000000000007 | RDKit |
| Molar Refractivity | 107.25659999999998 | RDKit |
