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Prohexadione Calcium
CAS: 127277-53-6 | C10H11Ca2O5+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127277-53-6
Molecular Formula:
C10H11Ca2O5+
Molecular Mass:
291.35 g/mol
Names and Synonyms:
Prohexadione Calcium
Cyclohexanecarboxylic acid, 3,5-dioxo-4-(1-oxopropyl)-, ion(1-), calcium, calcium salt (2:1:1)
Cyclohexanecarboxylic acid, 3,5-dioxo-4-(1-oxopropyl)-, ion(1-), calcium, calcium salt
BX 112
Prohexadione calcium
Viviful
BAS 125
Apogee
BAS 125W
Regalis
Ca-prohexadione
A 1699DF
Calcium 3-hydroxy-5-oxo-4-propionylcyclohex-3-enecarboxylate
Identifiers:
SMILES:
CCC(=O)[C-]1C(=O)CC(C(=O)O)CC1=O.[Ca+2].[Ca]
InChI:
InChI=1S/C10H11O5.2Ca/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;;/h5H,2-4H2,1H3,(H,14,15);;/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.35 g/mol | CAS Common Chemistry |
| 291.34899999999993 g/mol | RDKit | |
| 290.98528183209004 g/mol | RDKit | |
| Canonical SMILES | [Ca].[Ca+2].O=C(O)C1CC(=O)[C-](C(=O)CC)C(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11O5.2Ca/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;;/h5H,2-4H2,1H3,(H,14,15);;/q-1;;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=RDBCHBRIMXKNAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Prohexadione calcium | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.50999999999999 Ų | RDKit |
| LogP | -0.5888100000000001 | RDKit |
| Molar Refractivity | 60.42280000000001 | RDKit |
