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Ethyl Acetamidoacetate
CAS: 1906-82-7 | C6H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1906-82-7
Molecular Formula:
C6H11NO3
Molecular Weight:
145.158 g/mol
Names and Synonyms:
Ethyl Acetamidoacetate
N-Acetylglycine ethyl
Ethyl N-acetylglycine
Ethyl acetamidoacetate
Acetylglycine ethyl ester
Ethyl N-acetylglycinate
N-Acetylglycine ethyl ester
Aceturic acid, ethyl ester
Glycine, N-acetyl-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)CN=C(C)O
InChI:
InChI=1S/C6H11NO3/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8)
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 | 145.16 g/mol | Legacy Database |
| cas-boiling-point | 106 °C @ Press: 2 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OCC)CNC(=O)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H11NO3/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=AMBDTBHJFINMSE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 48 °C None | Legacy Database |
| cas-name | Ethyl acetamidoacetate None | Legacy Database |
| LogP | 0.5259 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.158 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.073893212 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.2378 | RDKit |
