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Molecule
Ammonium Oxalate
CAS: 1113-38-8 · C2H8N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1113-38-8
- Molecular Formula
- C2H8N2O4
- Molecular Mass
- 124.10 g/mol
Identifiers
CAS Registry Number
1113-38-8
SMILES
N.N.O=C(O)C(=O)O
InChI Key
VBIXEXWLHSRNKB-UHFFFAOYSA-N
InChI
InChI=1S/C2H2O4.2H3N/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);2*1H3
Names and Synonyms
- Ammonium Oxalate Synonym
- Ethanedioic acid, ammonium salt (1:2) Synonym
- Oxalic acid, diammonium salt Synonym
- Ammonium oxalate Synonym
- Ethanedioic acid, diammonium salt Synonym
- Diammonium oxalate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.10 g/mol | CAS Common Chemistry |
| 124.09599999999998 g/mol | RDKit | |
| 124.096 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.50 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ammonium_oxalate | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=O)O.N | CAS Common Chemistry |
| InChI | InChI=1S/C2H2O4.2H3N/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);2*1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VBIXEXWLHSRNKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ammonium oxalate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 144.6 Ų | RDKit |
| LogP | -0.5204 | RDKit |
| Molar Refractivity | 25.315800000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 124.048406736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 124.10 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
