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Molecule
Potassium Titanyloxalate
CAS: 14481-26-6 · C4K2O9Ti
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14481-26-6
- Molecular Formula
- C4K2O9Ti
- Molecular Mass
- 318.10 g/mol
Identifiers
CAS Registry Number
14481-26-6
SMILES
O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[K+].[K+].[O].[Ti+2]
InChI Key
UHWHMHPXHWHWPX-UHFFFAOYSA-J
InChI
InChI=1S/2C2H2O4.2K.O.Ti/c2*3-1(4)2(5)6;;;;/h2*(H,3,4)(H,5,6);;;;/q;;2*+1;;+2/p-4
Names and Synonyms
- Potassium Titanyloxalate Synonym
- Titanate(2-), bis[ethanedioato(2-)-κO1,κO2]oxo-, potassium (1:2), (SP-5-21)- Synonym
- Titanate(2-), bis(oxalato)oxo-, dipotassium Synonym
- Titanate(2-), bis[ethanedioato(2-)-O,O′]oxo-, dipotassium, (SP-5-21)- Synonym
- Potassium oxodioxalatotitanate(IV) Synonym
- Potassium oxalatotitanate(IV) Synonym
- Titanate(2-), bis[ethanedioato(2-)-κO1,κO2]oxo-, dipotassium, (SP-5-21)- Synonym
- Potassium titanium oxalate (K2TiO(C2O4)2)) Synonym
- Titanium potassium oxalate Synonym
- Potassium titanyloxalate Synonym
- Potassium titanium oxalate Synonym
- Dipotassium bis(oxalato)oxotitanate(2-) Synonym
- Dipotassium dioxalatooxotitanate(2-) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.10 g/mol | CAS Common Chemistry |
| 318.098 g/mol | RDKit | |
| 328.178 g/mol | chempirical lib | |
| Canonical SMILES | [K+].O=C1[O-][Ti+2]2(=O)([O-]C1=O)[O-]C(=O)C(=O)[O-]2 | CAS Common Chemistry |
| InChI | InChI=1S/2C2H2O4.2K.O.Ti/c2*3-1(4)2(5)6;;;;/h2*(H,3,4)(H,5,6);;;;/q;;2*+1;;+2/p-4 | CAS Common Chemistry |
| InChI Key | InChIKey=UHWHMHPXHWHWPX-UHFFFAOYSA-J | CAS Common Chemistry |
| Name | Potassium titanyloxalate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 189.01999999999998 Ų | RDKit |
| 189.02 Ų | RDKit | |
| LogP | -13.1409 | RDKit |
| Molar Refractivity | 20.714499999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 317.82959124 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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140
120
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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.
External Resources
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MW = 318.10 g/mol. Edit any field — others recompute live.
