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Zirconium Acetylacetonate
CAS: 17501-44-9 | C20H28O8Zr
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17501-44-9
Molecular Formula:
C20H28O8Zr
Molecular Mass:
487.66 g/mol
Names and Synonyms:
Zirconium Acetylacetonate
Zirconium, tetrakis(2,4-pentanedionato-κO2,κO4)-, (SA-8-11′′11′′1′1′′′1′1′′′)-
Zirconium, tetrakis(2,4-pentanedionato)-
Zirconium, tetrakis(2,4-pentanedionato-O,O′)-, (SA-8-11′′11′′1′1′′′1′1′′′)-
2,4-Pentanedione, Zr deriv.
Zirconium, tetrakis(2,4-pentanedionato-κO,κO′)-, (SA-8-11′′11′′1′1′′′1′1′′′)-
(SA-8-11′′11′′1′1′′′1′1′′′)-Tetrakis(2,4-pentanedionato-κO2,κO4)zirconium
Zirconium acetylacetonate
Zirconium tetrakis(acetylacetonate)
Tetrakis(2,4-pentanedionato)zirconium
Zirconium(IV) acetylacetonate
Tetrakis(acetylacetonato)zirconium
Tetrakis(acetylacetonato)zirconium(IV)
Tetraacetylacetonate zirconium
AC 150
Orgatix ZC 150
ZR 181
Nacem Zirconium
Zirconium tetrakis(2,4-pentanedionate)
AKZ 970
ZC 150
NSC 148120
NSC 4660
X 1044
Plenact ZR 181
Zirconium tetraacetylacetonate
AC 150 (organometallic)
Orgatix ZC 700
K-KAT 4205
Zirconium 2,4-pentanedionate
CV-ZA EM
KAT 4205
ZC 700
Orgatix TC 150
Identifiers:
SMILES:
CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.[Zr+4]
InChI:
InChI=1S/4C5H7O2.Zr/c4*1-4(6)3-5(2)7;/h4*3H,1-2H3;/q4*-1;+4
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 | 487.66 g/mol | CAS Common Chemistry |
| 487.6600000000002 g/mol | RDKit | |
| 486.0831222559999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Zirconium_acetylacetonate | CAS Common Chemistry |
| Canonical SMILES | O1=C([CH-]C(=O[Zr+4]1234(O=C([CH-]C(=O2)C)C)(O=C([CH-]C(=O3)C)C)O=C([CH-]C(=O4)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/4C5H7O2.Zr/c4*1-4(6)3-5(2)7;/h4*3H,1-2H3;/q4*-1;+4 | CAS Common Chemistry |
| InChI Key | InChIKey=DFPGFWYWSAYLCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (SA-8-11′′11′′1′1′′′1′1′′′)-Tetrakis(2,4-pentanedionato-κO2,κO4)zirconium | CAS Common Chemistry |
| Zirconium acetylacetonate | CAS Common Chemistry | |
| Heavy Atom Count | 29 | 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 | 1.47226 | RDKit |
| Molar Refractivity | 102.64800000000005 | RDKit |
