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Molecule
Magnesate(2-), Bis[2-Carboxybenzenecarboperoxoato(2-)-Κoo,Κo′]-, Hydrogen, Hydrate (1:2:6), (T-4)-
CAS: 84665-66-7 · C16H22MgO16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84665-66-7
- Molecular Formula
- C16H22MgO16
- Molecular Mass
- 494.64 g/mol
Identifiers
CAS Registry Number
84665-66-7
SMILES
O.O.O.O.O.O.O=C(O)c1ccccc1C(=O)OO.O=C([O-])c1ccccc1C(=O)O[O-].[Mg+2]
InChI Key
WWOYCMCZTZTIGU-UHFFFAOYSA-L
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
Names and Synonyms
- Magnesate(2-), Bis[2-Carboxybenzenecarboperoxoato(2-)-Κoo,Κo′]-, Hydrogen, Hydrate (1:2:6), (T-4)- Systematic Name
- Magnesate(2-), bis[2-carboxybenzenecarboperoxoato(2-)-κOO,κO′]-, hydrogen, hydrate (1:2:6), (T-4)- Synonym
- Magnesate(2-), bis[2-carboxybenzenecarboperoxoato(2-)-κOO,κO′]-, dihydrogen, hexahydrate, (T-4)- Synonym
- Benzenecarboperoxoic acid, 2-carboxy-, magnesium salt (2:1), hexahydrate Synonym
- Magnesium bis(monoperoxyphthalate) hexahydrate Synonym
- Benzenecarboperoxoic acid, 2-carboxy-, magnesium salt, hydrate (2:1:6) Synonym
- Magnesium monoperoxyphthalic acid hexahydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 494.64 g/mol | CAS Common Chemistry |
| 494.6410000000003 g/mol | RDKit | |
| 494.641 g/mol | RDKit | |
| 498.673 g/mol | chempirical lib | |
| 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 |
| -5.8322 | RDKit | |
| Molar Refractivity | 105.07039999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 494.0758263239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 494.64 g/mol. Edit any field — others recompute live.
