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Molecule
Zirconium Ethoxide
CAS: 18267-08-8 · C2H6OZr
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18267-08-8
- Molecular Formula
- C2H6OZr
- Molecular Mass
- 137.29 g/mol
Identifiers
CAS Registry Number
18267-08-8
SMILES
CCO.[Zr]
InChI Key
MRUQKCHUWQAJRP-UHFFFAOYSA-N
InChI
InChI=1S/C2H6O.Zr/c1-2-3;/h3H,2H2,1H3;
Names and Synonyms
- Zirconium Ethoxide Synonym
- Ethanol, zirconium(4+) salt Synonym
- Ethyl alcohol, zirconium(4+) salt Synonym
- Zirconium ethoxide Synonym
- Tetraethoxyzirconium Synonym
- Zirconium ethoxide (Zr(OEt)4) Synonym
- Zirconium tetraethoxide Synonym
- Tetraethyl zirconate Synonym
- Zirconium tetrakis(ethoxide) Synonym
- Zirconium(IV) ethoxide Synonym
- Tetrakis(ethanolato)zirconium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.29 g/mol | CAS Common Chemistry |
| 137.293 g/mol | RDKit | |
| 141.325 g/mol | chempirical lib | |
| Canonical SMILES | [Zr].OCC | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O.Zr/c1-2-3;/h3H,2H2,1H3; | CAS Common Chemistry |
| InChI Key | InChIKey=MRUQKCHUWQAJRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171-173 °C | CAS Common Chemistry |
| Name | Zirconium ethoxide | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | -0.0039000000000000146 | RDKit |
| -0.0039 | RDKit | |
| Molar Refractivity | 12.759800000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 135.94656921199999 g/mol | RDKit |
| Boiling Point | 180 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 137.29 g/mol. Edit any field — others recompute live.
