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Guanidinium Acetate
CAS: 593-87-3 | C3H9N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
593-87-3
Molecular Formula:
C3H9N3O2
Molecular Weight:
119.12400000000002 g/mol
Names and Synonyms:
Guanidinium Acetate
Guanidine, acetate (1:1)
Guanidine, monoacetate
Guanidine, acetate
Guanidinium acetate
Guanidinium monoacetate
Identifiers:
SMILES:
CC(=O)O.N=C(N)N
InChI:
InChI=1S/C2H4O2.CH5N3/c1-2(3)4;2-1(3)4/h1H3,(H,3,4);(H5,2,3,4)
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 | 119.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C.N=C(N)N None | Legacy Database |
| cas-inchi | InChI=1S/C2H4O2.CH5N3/c1-2(3)4;2-1(3)4/h1H3,(H,3,4);(H5,2,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=DXTIKTAIYCJTII-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 229.0-300.0 °C @ Solvent: Methanol None | Legacy Database |
| cas-name | Guanidinium acetate None | Legacy Database |
| LogP | -1.0705299999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.12400000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.069476528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 113.19 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.411300000000004 | RDKit |
