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Molecule
Guanidinium Acetate
CAS: 593-87-3 · C3H9N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 593-87-3
- Molecular Formula
- C3H9N3O2
- Molecular Mass
- 119.12 g/mol
Identifiers
CAS Registry Number
593-87-3
SMILES
CC(=O)O.N=C(N)N
InChI Key
DXTIKTAIYCJTII-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O2.CH5N3/c1-2(3)4;2-1(3)4/h1H3,(H,3,4);(H5,2,3,4)
Names and Synonyms
- Guanidinium Acetate Synonym
- Guanidine, acetate (1:1) Synonym
- Guanidine, monoacetate Synonym
- Guanidine, acetate Synonym
- Guanidinium acetate Synonym
- Guanidinium monoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.12 g/mol | CAS Common Chemistry |
| 119.12400000000002 g/mol | RDKit | |
| 119.124 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C.N=C(N)N | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O2.CH5N3/c1-2(3)4;2-1(3)4/h1H3,(H,3,4);(H5,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=DXTIKTAIYCJTII-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229.0-300.0 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Guanidinium acetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 113.19 Ų | RDKit |
| LogP | -1.0705299999999998 | RDKit |
| -1.0705 | RDKit | |
| Molar Refractivity | 29.411300000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 119.069476528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
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.
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MW = 119.12 g/mol. Edit any field — others recompute live.
