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Ethyl Oxamate
CAS: 617-36-7 | C4H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
617-36-7
Molecular Formula:
C4H7NO3
Molecular Weight:
117.104 g/mol
Names and Synonyms:
Ethyl Oxamate
Acetic acid, 2-amino-2-oxo-, ethyl ester
Oxamic acid, ethyl ester
Acetic acid, aminooxo-, ethyl ester
Oxamethane
Ethoxalamide
Oxalic acid monoethyl ester amide
Ethyl oxamate
Ethyl 2-amino-2-oxoacetate
NSC 48381
2-Amino-2-oxoacetic acid ethyl ester
O-Ethyl oxamate
Identifiers:
SMILES:
CCOC(=O)C(N)=O
InChI:
InChI=1S/C4H7NO3/c1-2-8-4(7)3(5)6/h2H2,1H3,(H2,5,6)
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 | 117.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OCC)C(=O)N None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO3/c1-2-8-4(7)3(5)6/h2H2,1H3,(H2,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=RZMZBHSKPLVQCP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 114-115 °C None | Legacy Database |
| cas-name | Ethyl oxamate None | Legacy Database |
| LogP | -0.9652000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.104 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.042593084 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 69.39 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.827399999999994 | RDKit |
