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Molecule
Acetic Acid, Cerium(3+) Salt, Hydrate
CAS: 206996-60-3 · C2H6CeO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 206996-60-3
- Molecular Formula
- C2H6CeO3
- Molecular Mass
- 218.18 g/mol
Identifiers
CAS Registry Number
206996-60-3
SMILES
CC(=O)O.O.[Ce]
InChI Key
OKGRYXNRUMZNDO-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O2.Ce.H2O/c1-2(3)4;;/h1H3,(H,3,4);;1H2
Names and Synonyms
- Acetic Acid, Cerium(3+) Salt, Hydrate Synonym
- Acetic acid, cerium(3+) salt, hydrate Synonym
- Cerium (III) acetate hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.18 g/mol | CAS Common Chemistry |
| 218.18300000000002 g/mol | RDKit | |
| 218.183 g/mol | RDKit | |
| 221.207 g/mol | chempirical lib | |
| Canonical SMILES | [Ce].O=C(O)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O2.Ce.H2O/c1-2(3)4;;/h1H3,(H,3,4);;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OKGRYXNRUMZNDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetic acid, cerium(3+) salt, hydrate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 68.8 Ų | RDKit |
| LogP | -0.7338 | RDKit |
| Molar Refractivity | 16.9236 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 217.937132752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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60
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20
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.
External Resources
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MW = 218.18 g/mol. Edit any field — others recompute live.
