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Molecule
Calcium Citrate Malate
CAS: 142606-53-9 · C10H14Ca2O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 142606-53-9
- Molecular Formula
- C10H14Ca2O12
- Molecular Mass
- 406.37 g/mol
Identifiers
CAS Registry Number
142606-53-9
SMILES
O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)C(=O)O.[Ca].[Ca]
InChI Key
PWDLDUFTUDQSEG-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7.C4H6O5.2Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5H,1H2,(H,6,7)(H,8,9);;
Names and Synonyms
- Calcium Citrate Malate Common Name
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (1:?), mixt. with hydroxybutanedioic acid calcium salt (1:?) Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt, mixt. with hydroxybutanedioic acid calcium salt Synonym
- Butanedioic acid, hydroxy-, calcium salt, mixt. contg. Synonym
- Calcium citrate malate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.37 g/mol | CAS Common Chemistry |
| 406.366 g/mol | RDKit | |
| 410.398 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_citrate_malate | CAS Common Chemistry |
| Canonical SMILES | [Ca].[Ca].O=C(O)CC(O)C(=O)O.O=C(O)CC(O)(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.C4H6O5.2Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5H,1H2,(H,6,7)(H,8,9);; | CAS Common Chemistry |
| InChI Key | InChIKey=PWDLDUFTUDQSEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (1:?), mixt. with hydroxybutanedioic acid calcium salt (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 226.95999999999995 Ų | RDKit |
| 226.96 Ų | RDKit | |
| LogP | -3.1034999999999973 | RDKit |
| -3.1035 | RDKit | |
| Molar Refractivity | 74.49460000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 405.973707848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
External Resources
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MW = 406.37 g/mol. Edit any field — others recompute live.
