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Molecule
Triammonium Citrate
CAS: 3458-72-8 · C6H17N3O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3458-72-8
- Molecular Formula
- C6H17N3O7
- Molecular Mass
- 243.22 g/mol
Identifiers
CAS Registry Number
3458-72-8
SMILES
N.N.N.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI Key
YWYZEGXAUVWDED-UHFFFAOYSA-N
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
Names and Synonyms
- Triammonium Citrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, ammonium salt (1:3) Synonym
- Citric acid, triammonium salt Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, triammonium salt Synonym
- Ammonium citrate ((NH4)3O7C6H5) Synonym
- Triammonium citrate Synonym
- Ammonium citrate Synonym
- 2-Hydroxy-1,2,3-propanetricarboxylic acid triammonium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.22 g/mol | CAS Common Chemistry |
| 243.21599999999998 g/mol | RDKit | |
| 243.216 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.09 g/cm3 @ 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 |
| 237.13 Ų | RDKit | |
| LogP | -0.7625000000000011 | RDKit |
| -0.7625 | RDKit | |
| Molar Refractivity | 52.157499999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 243.106649884 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
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100
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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 = 243.22 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
