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Molecule
Ammonium Citrate
CAS: 7632-50-0 · C6H11NO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7632-50-0
- Molecular Formula
- C6H11NO7
- Molecular Mass
- 209.15 g/mol
Identifiers
CAS Registry Number
7632-50-0
SMILES
N.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI Key
BWKOZPVPARTQIV-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7.H3N/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);1H3
Names and Synonyms
- Ammonium Citrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, ammonium salt (1:?) Synonym
- Citric acid, ammonium salt Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, ammonium salt Synonym
- Ammonium citrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.15 g/mol | CAS Common Chemistry |
| 209.154 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.H3N/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);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BWKOZPVPARTQIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ammonium citrate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 167.12999999999997 Ų | RDKit |
| 167.13 Ų | RDKit | |
| LogP | -1.086500000000001 | RDKit |
| -1.0865 | RDKit | |
| Molar Refractivity | 42.11330000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 209.053551692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 209.15 g/mol. Edit any field — others recompute live.
