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Ammonium Oxalate Monohydrate
CAS: 6009-70-7 | C2H10N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6009-70-7
Molecular Formula:
C2H10N2O5
Molecular Weight:
142.111 g/mol
Names and Synonyms:
Ammonium Oxalate Monohydrate
Ethanedioic acid, ammonium salt, hydrate (1:2:1)
Oxalic acid, diammonium salt, monohydrate
Ethanedioic acid, diammonium salt, monohydrate
Ammonium oxalate monohydrate
Diammonium oxalate monohydrate
Ammonium oxalate ((NH4)2C2O4) monohydrate
Identifiers:
SMILES:
N.N.O.O=C(O)C(=O)O
InChI:
InChI=1S/C2H2O4.2H3N.H2O/c3-1(4)2(5)6;;;/h(H,3,4)(H,5,6);2*1H3;1H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.11 g/mol | Legacy Database |
| density | 1.50 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C(O)C(=O)O.O.N None | Legacy Database |
| cas-density | 1.50 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C2H2O4.2H3N.H2O/c3-1(4)2(5)6;;;/h(H,3,4)(H,5,6);2*1H3;1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=MSMNVXKYCPHLLN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 75 °C (decomp) None | Legacy Database |
| cas-name | Ammonium oxalate monohydrate None | Legacy Database |
| LogP | -1.3451000000000009 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.111 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.05897142 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 176.09999999999997 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.929600000000008 | RDKit |
