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Triammonium Citrate
CAS: 3458-72-8 | C6H17N3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3458-72-8
Molecular Formula:
C6H17N3O7
Molecular Mass:
243.22 g/mol
Names and Synonyms:
Triammonium Citrate
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, ammonium salt (1:3)
Citric acid, triammonium salt
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, triammonium salt
Ammonium citrate ((NH4)3O7C6H5)
Triammonium citrate
Ammonium citrate
2-Hydroxy-1,2,3-propanetricarboxylic acid triammonium salt
Identifiers:
SMILES:
N.N.N.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI:
InChI=1S/C6H8O7.3H3N/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);3*1H3
Key Properties
Melting Point
150 °C (decomp)
CAS Common Chemistry
Density
1.09 g/cm³
CAS Common Chemistry
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 | 243.22 g/mol | CAS Common Chemistry |
| 243.21599999999998 g/mol | RDKit | |
| 243.106649884 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.09 g/cm3 @ Temp: 26 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triammonium_citrate | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.3H3N/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);3*1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YWYZEGXAUVWDED-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C (decomp) | CAS Common Chemistry |
| Name | Triammonium citrate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 237.12999999999994 Ų | RDKit |
| LogP | -0.7625000000000011 | RDKit |
| Molar Refractivity | 52.157499999999985 | RDKit |
