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Magnesate(2-), Bis[2-Carboxybenzenecarboperoxoato(2-)-Κoo,Κo′]-, Hydrogen, Hydrate (1:2:6), (T-4)-
CAS: 84665-66-7 | C16H22MgO16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84665-66-7
Molecular Formula:
C16H22MgO16
Molecular Mass:
494.64 g/mol
Names and Synonyms:
Magnesate(2-), Bis[2-Carboxybenzenecarboperoxoato(2-)-Κoo,Κo′]-, Hydrogen, Hydrate (1:2:6), (T-4)-
Magnesate(2-), bis[2-carboxybenzenecarboperoxoato(2-)-κOO,κO′]-, hydrogen, hydrate (1:2:6), (T-4)-
Magnesate(2-), bis[2-carboxybenzenecarboperoxoato(2-)-κOO,κO′]-, dihydrogen, hexahydrate, (T-4)-
Benzenecarboperoxoic acid, 2-carboxy-, magnesium salt (2:1), hexahydrate
Magnesium bis(monoperoxyphthalate) hexahydrate
Benzenecarboperoxoic acid, 2-carboxy-, magnesium salt, hydrate (2:1:6)
Magnesium monoperoxyphthalic acid hexahydrate
Identifiers:
SMILES:
O.O.O.O.O.O.O=C(O)c1ccccc1C(=O)OO.O=C([O-])c1ccccc1C(=O)O[O-].[Mg+2]
InChI:
InChI=1S/2C8H6O5.Mg.6H2O/c2*9-7(10)5-3-1-2-4-6(5)8(11)13-12;;;;;;;/h2*1-4,12H,(H,9,10);;6*1H2/q;;+2;;;;;;/p-2
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 | 494.64 g/mol | CAS Common Chemistry |
| 494.6410000000003 g/mol | RDKit | |
| 494.0758263239999 g/mol | RDKit | |
| Canonical SMILES | [H+].O=C([O-])C=1C=CC=CC1C=2O[O-][Mg+2]3(O2)O=C(O[O-]3)C=4C=CC=CC4C(=O)[O-].O | CAS Common Chemistry |
| InChI | InChI=1S/2C8H6O5.Mg.6H2O/c2*9-7(10)5-3-1-2-4-6(5)8(11)13-12;;;;;;;/h2*1-4,12H,(H,9,10);;6*1H2/q;;+2;;;;;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=WWOYCMCZTZTIGU-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Magnesate(2-), bis[2-carboxybenzenecarboperoxoato(2-)-κOO,κO′]-, hydrogen, hydrate (1:2:6), (T-4)- | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 362.32 Ų | RDKit |
| LogP | -5.832199999999993 | RDKit |
| Molar Refractivity | 105.07039999999999 | RDKit |
