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Molecule
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
Identifiers
CAS Registry Number
3012-65-5
SMILES
N.N.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI Key
YXVFQADLFFNVDS-UHFFFAOYSA-N
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
Names and Synonyms
- Diammonium Citrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, ammonium salt (1:2) Synonym
- Citric acid, diammonium salt Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, diammonium salt Synonym
- Ammonium citrate ((NH4)2O7C6H6) Synonym
- Ammonium monohydrogen citrate Synonym
- Diammonium citrate Synonym
- Dibasic ammonium citrate Synonym
- Diammonium hydrogen citrate Synonym
- Ammonium citrate Synonym
- Microstop Synonym
- AmmCitrate Synonym
- 2-Hydroxy-1,2,3-propanetricarboxylic acid diammonium salt Synonym
- Citrate diammonium hydrogen Synonym
- Ammonium citrate dibasic Synonym
- Diammonium hydrogen 2-hydroxypropane-1,2,3-tricarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.19 g/mol | CAS Common Chemistry |
| 226.18499999999997 g/mol | RDKit | |
| 226.185 g/mol | RDKit | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.48 g/cm3 @ 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 |
| 202.13 Ų | RDKit | |
| LogP | -0.924500000000001 | RDKit |
| -0.9245 | RDKit | |
| Molar Refractivity | 47.1354 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 226.080100788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 226.19 g/mol; density = 1.480 g/mL. Edit any field — others recompute live.
