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Tetrakis(2,2,6,6-Tetramethylheptane-3,5-Dionato)Zirconium
CAS: 18865-74-2 | C44H76O8Zr
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
18865-74-2
Molecular Formula:
C44H76O8Zr
Molecular Mass:
824.31 g/mol
Names and Synonyms:
Tetrakis(2,2,6,6-Tetramethylheptane-3,5-Dionato)Zirconium
Zirconium, tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato-κO3,κO5)-
Zirconium, tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato)-
Zirconium, tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato-O,O′)-
Zirconium, tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato-κO,κO′)-
3,5-Heptanedione, 2,2,6,6-tetramethyl-, zirconium complex
Tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato-κO3,κO5)zirconium
Tetrakis(dipivaloylmethanato)zirconium
Zirconium tetrakis(dipivaloylmethane)
Tetrakis(2,2,6,6-tetramethylheptane-3,5-dionato)zirconium
Zirconium tetra(2,2,6,6-tetramethylheptanedioate)
Zirconium tetrakis(dipivaloylmethanate)
NSC 174883
Zirconium tetrakis(dipivaloylmethanato)
Tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato)zirconium(IV)
Zirconium tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionate)
Identifiers:
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:
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
Key Properties
Melting Point
192 °C (sublm)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 824.31 g/mol | CAS Common Chemistry |
| 824.308 g/mol | RDKit | |
| 822.4587237919999 g/mol | RDKit | |
| 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 |
| LogP | 9.681860000000002 | RDKit |
| Molar Refractivity | 212.89599999999905 | RDKit |
