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2,4-Pentanedione, Ion(1-), Calcium Salt (2:1)
CAS: 19372-44-2 | C5H7CaO2+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19372-44-2
Molecular Formula:
C5H7CaO2+
Molecular Weight:
139.187 g/mol
Names and Synonyms:
2,4-Pentanedione, Ion(1-), Calcium Salt (2:1)
Calcium, bis(2,4-pentanedionato)-
Rhodiastab X 77
(T-4)-Bis(2,4-pentanedionato-κO2,κO4)calcium
NSC 164941
Bis(2,4-pentadionato)calcium
Acetylacetone calcium salt
Bis(acetylacetonate)calcium
Calcium acetylacetonate
Bis(2,4-pentanedionato)calcium
Bisacetylacetonatocalcium
Calcium bis(acetylacetonate)
Bis(acetylacetonyl)calcium
2,4-Pentanedione, ion(1-), calcium
2,4-Pentanedione, ion(1-), calcium salt (2:1)
Identifiers:
SMILES:
CC(=O)[CH-]C(C)=O.[Ca+2]
InChI:
InChI=1S/C5H7O2.Ca/c1-4(6)3-5(2)7;/h3H,1-2H3;/q-1;+2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.187 g/mol | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.19 g/mol | Legacy Database |
| cas-canonical-smile | [Ca+2].O=C([CH-]C(=O)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7O2.Ca/c1-4(6)3-5(2)7;/h3H,1-2H3;/q-1;+2 None | Legacy Database |
| cas-inchi-key | InChIKey=CVKLJNZPNLIMCK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,4-Pentanedione, ion(1-), calcium salt (2:1) None | Legacy Database |
| LogP | -0.012110000000000065 | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.00664686409002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.415999999999986 | RDKit |
