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Ammonium Citrate
CAS: 7632-50-0 | C6H11NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7632-50-0
Molecular Formula:
C6H11NO7
Molecular Mass:
209.15 g/mol
Names and Synonyms:
Ammonium Citrate
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, ammonium salt (1:?)
Citric acid, ammonium salt
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, ammonium salt
Ammonium citrate
Identifiers:
SMILES:
N.O=C(O)CC(O)(CC(=O)O)C(=O)O
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
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 | 209.15 g/mol | CAS Common Chemistry |
| 209.154 g/mol | RDKit | |
| 209.053551692 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 |
| LogP | -1.086500000000001 | RDKit |
| Molar Refractivity | 42.11330000000002 | RDKit |
