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Molecule
Vanadium(Iii) Acetylacetonate
CAS: 13476-99-8 · C15H21O6V
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13476-99-8
- Molecular Formula
- C15H21O6V
- Molecular Mass
- 348.27 g/mol
Identifiers
CAS Registry Number
13476-99-8
SMILES
CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.[V+3]
InChI Key
ZVFSRLXFKIWGRT-UHFFFAOYSA-N
InChI
InChI=1S/3C5H7O2.V/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3
Names and Synonyms
- Vanadium(Iii) Acetylacetonate Synonym
- Vanadium, tris(2,4-pentanedionato-κO2,κO4)-, (OC-6-11)- Synonym
- Vanadium, tris(2,4-pentanedionato)- Synonym
- Vanadium, tris(2,4-pentanedionato-O,O′)-, (OC-6-11)- Synonym
- Vanadium, tris(2,4-pentanedionato-κO,κO′)-, (OC-6-11)- Synonym
- (OC-6-11)-Tris(2,4-pentanedionato-κO2,κO4)vanadium Synonym
- Tris(acetylacetonato)vanadium Synonym
- Vanadium tris(acetylacetonate) Synonym
- Tris(2,4-pentanedionato)vanadium Synonym
- Vanadium(III) acetylacetonate Synonym
- Vanadium(III) tris(acetylacetonate) Synonym
- Tris(acetylacetonato)vanadium(III) Synonym
- NSC 177701 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.27 g/mol | CAS Common Chemistry |
| 348.2710000000001 g/mol | RDKit | |
| 348.271 g/mol | RDKit | |
| 353.309 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vanadium(III)_acetylacetonate | CAS Common Chemistry |
| Canonical SMILES | O1=C([CH-]C(=O[V+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.V/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZVFSRLXFKIWGRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184 °C (polymorph) | CAS Common Chemistry |
| Name | Tris(acetylacetonato)vanadium | 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 | 348.077772892 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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.
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MW = 348.27 g/mol. Edit any field — others recompute live.
