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Molecule
Tetrakis(2,2,6,6-Tetramethylheptane-3,5-Dionato)Zirconium
CAS: 18865-74-2 · C44H76O8Zr
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18865-74-2
- Molecular Formula
- C44H76O8Zr
- Molecular Mass
- 824.31 g/mol
Identifiers
CAS Registry Number
18865-74-2
SMILES
CC(C)(C)C(=O)[CH-]C(=O)C(C)(C)C.CC(C)(C)C(=O)[CH-]C(=O)C(C)(C)C.CC(C)(C)C(=O)[CH-]C(=O)C(C)(C)C.CC(C)(C)C(=O)[CH-]C(=O)C(C)(C)C.[Zr+4]
InChI Key
MOOILSXNGBFZKZ-UHFFFAOYSA-N
InChI
InChI=1S/4C11H19O2.Zr/c4*1-10(2,3)8(12)7-9(13)11(4,5)6;/h4*7H,1-6H3;/q4*-1;+4
Names and Synonyms
- Tetrakis(2,2,6,6-Tetramethylheptane-3,5-Dionato)Zirconium Systematic Name
- Zirconium, tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato-κO3,κO5)- Synonym
- Zirconium, tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato)- Synonym
- Zirconium, tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato-O,O′)- Synonym
- Zirconium, tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato-κO,κO′)- Synonym
- 3,5-Heptanedione, 2,2,6,6-tetramethyl-, zirconium complex Synonym
- Tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato-κO3,κO5)zirconium Synonym
- Tetrakis(dipivaloylmethanato)zirconium Synonym
- Zirconium tetrakis(dipivaloylmethane) Synonym
- Tetrakis(2,2,6,6-tetramethylheptane-3,5-dionato)zirconium Synonym
- Zirconium tetra(2,2,6,6-tetramethylheptanedioate) Synonym
- Zirconium tetrakis(dipivaloylmethanate) Synonym
- NSC 174883 Synonym
- Zirconium tetrakis(dipivaloylmethanato) Synonym
- Tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato)zirconium(IV) Synonym
- Zirconium tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 824.31 g/mol | CAS Common Chemistry |
| 824.308 g/mol | RDKit | |
| 832.372 g/mol | chempirical lib | |
| Canonical SMILES | O1=C([CH-]C(=O[Zr+4]1234(O=C([CH-]C(=O2)C(C)(C)C)C(C)(C)C)(O=C([CH-]C(=O3)C(C)(C)C)C(C)(C)C)O=C([CH-]C(=O4)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/4C11H19O2.Zr/c4*1-10(2,3)8(12)7-9(13)11(4,5)6;/h4*7H,1-6H3;/q4*-1;+4 | CAS Common Chemistry |
| InChI Key | InChIKey=MOOILSXNGBFZKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192 °C (sublm) | CAS Common Chemistry |
| Name | Tetrakis(2,2,6,6-tetramethylheptane-3,5-dionato)zirconium | CAS Common Chemistry |
| Heavy Atom Count | 53 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 136.55999999999997 Ų | RDKit |
| 136.56 Ų | RDKit | |
| LogP | 9.681860000000002 | RDKit |
| 9.6819 | RDKit | |
| Molar Refractivity | 212.89599999999905 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| Exact Mass | 822.4587237919999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 824.31 g/mol. Edit any field — others recompute live.
