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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 Weight:
124.09599999999998 g/mol
Names and Synonyms:
Ammonium Oxalate
Ethanedioic acid, ammonium salt (1:2)
Oxalic acid, diammonium salt
Ammonium oxalate
Ethanedioic acid, diammonium salt
Diammonium oxalate
Identifiers:
SMILES:
N.N.O=C(O)C(=O)O
InChI:
InChI=1S/C2H2O4.2H3N/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);2*1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.09599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.048406736 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 144.6 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.5204 | RDKit |
| molecular_mass | 124.10 g/mol | Legacy Database |
| density | 1.50 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ammonium_oxalate None | Legacy Database |
| cas-canonical-smile | O=C(O)C(=O)O.N None | Legacy Database |
| cas-density | 1.50 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C2H2O4.2H3N/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);2*1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VBIXEXWLHSRNKB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ammonium oxalate None | Legacy Database |
| wikipedia-name | Ammonium oxalate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.315800000000007 | RDKit |
