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Molecule
Chromium(Iii) Acetylacetonate
CAS: 21679-31-2 · C15H21CrO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21679-31-2
- Molecular Formula
- C15H21CrO6
- Molecular Mass
- 349.32 g/mol
Identifiers
CAS Registry Number
21679-31-2
SMILES
CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.[Cr+3]
InChI Key
GMJCSPGGZSWVKI-UHFFFAOYSA-N
InChI
InChI=1S/3C5H7O2.Cr/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3
Names and Synonyms
- Chromium(Iii) Acetylacetonate Synonym
- Chromium, tris(2,4-pentanedionato-κO2,κO4)-, (OC-6-11)- Synonym
- Chromium, tris(2,4-pentanedionato)- Synonym
- Chromium, tris(2,4-pentanedionato-O,O′)-, (OC-6-11)- Synonym
- Chromium, tris(2,4-pentanedionato-κO,κO′)-, (OC-6-11)- Synonym
- (OC-6-11)-Tris(2,4-pentanedionato-κO2,κO4)chromium Synonym
- Chromium(III) acetylacetonate Synonym
- Chromium acetylacetonate Synonym
- Chromium tris(acetylacetonate) Synonym
- Chromium tris(2,4-pentanedionate) Synonym
- Chromium(3+) acetylacetonate Synonym
- Tris(acetylacetonato)chromium Synonym
- Tris(acetylacetonato)chromium(III) Synonym
- Chromium triacetylacetonate Synonym
- Chromic acetylacetonate Synonym
- Tris(2,4-pentanedionato)chromium Synonym
- NSC 4654 Synonym
- NSC 52331 Synonym
- Tris(2,4-pentanedionato-κ2O,O′)chromium(III) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.32 g/mol | CAS Common Chemistry |
| 349.32300000000004 g/mol | RDKit | |
| 349.323 g/mol | RDKit | |
| 354.363 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chromium(III)_acetylacetonate | CAS Common Chemistry |
| Canonical SMILES | O1=C([CH-]C(=O[Cr+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.Cr/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3 | CAS Common Chemistry |
| InChI Key | InChIKey=GMJCSPGGZSWVKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209-213 °C | CAS Common Chemistry |
| Name | Tris(acetylacetonato)chromium | CAS Common Chemistry |
| Chromium(III) 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 | 1.1035700000000002 | RDKit |
| 1.1036 | RDKit | |
| Molar Refractivity | 76.98600000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 349.074320892 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
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120
100
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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 = 349.32 g/mol. Edit any field — others recompute live.
