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Molecule
2,4-Pentanedione, Ion(1-), Calcium Salt (2:1)
CAS: 19372-44-2 · C5H7CaO2+
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19372-44-2
- Molecular Formula
- C5H7CaO2+
- Molecular Mass
- 139.19 g/mol
Identifiers
CAS Registry Number
19372-44-2
SMILES
CC(=O)[CH-]C(C)=O.[Ca+2]
InChI Key
CVKLJNZPNLIMCK-UHFFFAOYSA-N
InChI
InChI=1S/C5H7O2.Ca/c1-4(6)3-5(2)7;/h3H,1-2H3;/q-1;+2
Names and Synonyms
- 2,4-Pentanedione, Ion(1-), Calcium Salt (2:1) Systematic Name
- 2,4-Pentanedione, ion(1-), calcium salt (2:1) Synonym
- Calcium, bis(2,4-pentanedionato)- Synonym
- 2,4-Pentanedione, ion(1-), calcium Synonym
- Bis(acetylacetonyl)calcium Synonym
- Calcium bis(acetylacetonate) Synonym
- Bisacetylacetonatocalcium Synonym
- Bis(2,4-pentanedionato)calcium Synonym
- Calcium acetylacetonate Synonym
- Bis(acetylacetonate)calcium Synonym
- Acetylacetone calcium salt Synonym
- Bis(2,4-pentadionato)calcium Synonym
- NSC 164941 Synonym
- (T-4)-Bis(2,4-pentanedionato-κO2,κO4)calcium Synonym
- Rhodiastab X 77 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.19 g/mol | CAS Common Chemistry |
| 139.187 g/mol | RDKit | |
| 143.219 g/mol | chempirical lib | |
| Canonical SMILES | [Ca+2].O=C([CH-]C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7O2.Ca/c1-4(6)3-5(2)7;/h3H,1-2H3;/q-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=CVKLJNZPNLIMCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Pentanedione, ion(1-), calcium salt (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | -0.012110000000000065 | RDKit |
| -0.0121 | RDKit | |
| Molar Refractivity | 31.415999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 139.00664686409002 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 |
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200 ppm
180
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140
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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 = 139.19 g/mol. Edit any field — others recompute live.
