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Diammonium Citrate
CAS: 3012-65-5 | C6H14N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3012-65-5
Molecular Formula:
C6H14N2O7
Molecular Mass:
226.19 g/mol
Names and Synonyms:
Diammonium Citrate
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, ammonium salt (1:2)
Citric acid, diammonium salt
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, diammonium salt
Ammonium citrate ((NH4)2O7C6H6)
Ammonium monohydrogen citrate
Diammonium citrate
Dibasic ammonium citrate
Diammonium hydrogen citrate
Ammonium citrate
Microstop
AmmCitrate
2-Hydroxy-1,2,3-propanetricarboxylic acid diammonium salt
Citrate diammonium hydrogen
Ammonium citrate dibasic
Diammonium hydrogen 2-hydroxypropane-1,2,3-tricarboxylate
Identifiers:
SMILES:
N.N.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI:
InChI=1S/C6H8O7.2H3N/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);2*1H3
Key Properties
Density
1.48 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 | 226.19 g/mol | CAS Common Chemistry |
| 226.18499999999997 g/mol | RDKit | |
| 226.080100788 g/mol | RDKit | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.48 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.2H3N/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);2*1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YXVFQADLFFNVDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diammonium citrate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 202.12999999999997 Ų | RDKit |
| LogP | -0.924500000000001 | RDKit |
| Molar Refractivity | 47.1354 | RDKit |
