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Molecule
Zinc Citrate
CAS: 546-46-3 · C6H8O7Zn
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 546-46-3
- Molecular Formula
- C6H8O7Zn
- Molecular Mass
- 257.51 g/mol
Identifiers
CAS Registry Number
546-46-3
SMILES
O=C(O)CC(O)(CC(=O)O)C(=O)O.[Zn]
InChI Key
RUWKZSPFMDVLRC-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7.Zn/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);
Names and Synonyms
- Zinc Citrate Common Name
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, zinc salt (2:3) Synonym
- Citric acid, zinc salt (2:3) Synonym
- Zinc citrate (Zn3(C6H5O7)2) Synonym
- Zinc citrate Synonym
- Zinc chelated citrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.51 g/mol | CAS Common Chemistry |
| 257.513 g/mol | RDKit | |
| 259.519 g/mol | chempirical lib | |
| Canonical SMILES | [Zn].O=C(O)CC(O)(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.Zn/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=RUWKZSPFMDVLRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Zinc citrate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 132.13 Ų | RDKit |
| LogP | -1.2509999999999994 | RDKit |
| -1.251 | RDKit | |
| Molar Refractivity | 37.09119999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 255.95614479600002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 257.51 g/mol. Edit any field — others recompute live.
