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Molecule
Aluminium Acetylacetonate
CAS: 13963-57-0 · C15H21AlO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13963-57-0
- Molecular Formula
- C15H21AlO6
- Molecular Mass
- 324.31 g/mol
Identifiers
CAS Registry Number
13963-57-0
SMILES
CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.[Al+3]
InChI Key
QWKOJPUROFIHOB-UHFFFAOYSA-N
InChI
InChI=1S/3C5H7O2.Al/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3
Names and Synonyms
- Aluminium Acetylacetonate Common Name
- Triacetylacetonate aluminum Synonym
- Aluminum, tris(2,4-pentanedionato-κO2,κO4)-, (OC-6-11)- Synonym
- Aluminum, tris(2,4-pentanedionato)- Synonym
- Aluminum, tris(2,4-pentanedionato-O,O′)-, (OC-6-11)- Synonym
- Aluminum, tris(2,4-pentanedionato-κO,κO′)-, (OC-6-11)- Synonym
- (OC-6-11)-Tris(2,4-pentanedionato-κO2,κO4)aluminum Synonym
- Aluminum acetylacetonate Synonym
- Tris(acetylacetonyl)aluminum Synonym
- Tris(2,4-pentanedionato)aluminum Synonym
- Tris(acetylacetonato)aluminum Synonym
- Tris(acetylacetone)aluminum Synonym
- Tris(2,4-pentanedione)aluminum Synonym
- Dotite Al Synonym
- Alumichelate A Synonym
- Aluminum Chelate A Synonym
- Nacem Aluminum Synonym
- Tris(acetylacetonate)aluminum Synonym
- AKA 080 Synonym
- Aluminum trisacetoacetate Synonym
- Coponyl N 5792 Synonym
- NSC 4650 Synonym
- NSC 52330 Synonym
- Coponyl 5792 Synonym
- M 5A Synonym
- Aluminum pentanedionate Synonym
- Orgatix LA 80 Synonym
- Aluminum tris(2,4-pentadionate) Synonym
- Al(III)-AA Synonym
- A 033 Synonym
- TR 25D Synonym
- A 1009 Synonym
- LD 805 Synonym
- A 1013R Synonym
- AL 3100 Synonym
- Orgatix AL 3100 Synonym
- A 6 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.31 g/mol | CAS Common Chemistry |
| 324.3090000000001 g/mol | RDKit | |
| 324.309 g/mol | RDKit | |
| 330.357 g/mol | chempirical lib | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.213 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aluminium_acetylacetonate | CAS Common Chemistry |
| Boiling Point | 315 °C | CAS Common Chemistry |
| Canonical SMILES | O1=C([CH-]C(=O[Al+3]123(O=C([CH-]C(=O2)C)C)O=C([CH-]C(=O3)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/3C5H7O2.Al/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3 | CAS Common Chemistry |
| InChI Key | InChIKey=QWKOJPUROFIHOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189 °C | CAS Common Chemistry |
| Name | Aluminum acetylacetonate | CAS Common Chemistry |
| Aluminium acetylacetonate | CAS Common Chemistry | |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 102.41999999999999 Ų | RDKit |
| 102.42 Ų | RDKit | |
| LogP | 0.7252700000000001 | RDKit |
| 0.7253 | RDKit | |
| Molar Refractivity | 82.74000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 324.11535202199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 324.31 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
