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Molecule
Aluminium Citrate
CAS: 31142-56-0 · C6H8AlO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31142-56-0
- Molecular Formula
- C6H8AlO7
- Molecular Mass
- 219.11 g/mol
Identifiers
CAS Registry Number
31142-56-0
SMILES
O=C(O)CC(O)(CC(=O)O)C(=O)O.[Al]
InChI Key
GPDXEQOKQXLJCK-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7.Al/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
- Aluminium Citrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, aluminum salt (1:?) Synonym
- Aluminum citrate Synonym
- Citric acid, aluminum salt Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, aluminum salt Synonym
- Tiorco 677 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.11 g/mol | CAS Common Chemistry |
| 219.105 g/mol | RDKit | |
| 222.129 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aluminium_citrate | CAS Common Chemistry |
| Canonical SMILES | [Al].O=C(O)CC(O)(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.Al/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=GPDXEQOKQXLJCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aluminum 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 | -1.6292999999999989 | RDKit |
| -1.6293 | RDKit | |
| Molar Refractivity | 42.845200000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 219.008541226 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
20
0 ppm
| 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 = 219.11 g/mol. Edit any field — others recompute live.
