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Molecule
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
Identifiers
CAS Registry Number
17501-44-9
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 Key
DFPGFWYWSAYLCW-UHFFFAOYSA-N
InChI
InChI=1S/4C5H7O2.Zr/c4*1-4(6)3-5(2)7;/h4*3H,1-2H3;/q4*-1;+4
Names and Synonyms
- Zirconium Acetylacetonate Synonym
- Zirconium, tetrakis(2,4-pentanedionato-κO2,κO4)-, (SA-8-11′′11′′1′1′′′1′1′′′)- Synonym
- Zirconium, tetrakis(2,4-pentanedionato)- Synonym
- Zirconium, tetrakis(2,4-pentanedionato-O,O′)-, (SA-8-11′′11′′1′1′′′1′1′′′)- Synonym
- 2,4-Pentanedione, Zr deriv. Synonym
- Zirconium, tetrakis(2,4-pentanedionato-κO,κO′)-, (SA-8-11′′11′′1′1′′′1′1′′′)- Synonym
- (SA-8-11′′11′′1′1′′′1′1′′′)-Tetrakis(2,4-pentanedionato-κO2,κO4)zirconium Synonym
- Zirconium acetylacetonate Synonym
- Zirconium tetrakis(acetylacetonate) Synonym
- Tetrakis(2,4-pentanedionato)zirconium Synonym
- Zirconium(IV) acetylacetonate Synonym
- Tetrakis(acetylacetonato)zirconium Synonym
- Tetrakis(acetylacetonato)zirconium(IV) Synonym
- Tetraacetylacetonate zirconium Synonym
- AC 150 Synonym
- Orgatix ZC 150 Synonym
- ZR 181 Synonym
- Nacem Zirconium Synonym
- Zirconium tetrakis(2,4-pentanedionate) Synonym
- AKZ 970 Synonym
- ZC 150 Synonym
- NSC 148120 Synonym
- NSC 4660 Synonym
- X 1044 Synonym
- Plenact ZR 181 Synonym
- Zirconium tetraacetylacetonate Synonym
- AC 150 (organometallic) Synonym
- Orgatix ZC 700 Synonym
- K-KAT 4205 Synonym
- Zirconium 2,4-pentanedionate Synonym
- CV-ZA EM Synonym
- KAT 4205 Synonym
- ZC 700 Synonym
- Orgatix TC 150 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 487.66 g/mol | CAS Common Chemistry |
| 487.6600000000002 g/mol | RDKit | |
| 495.724 g/mol | chempirical lib | |
| 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 |
| 136.56 Ų | RDKit | |
| LogP | 1.47226 | RDKit |
| 1.4723 | RDKit | |
| Molar Refractivity | 102.64800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 486.0831222559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 487.66 g/mol. Edit any field — others recompute live.
