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Molecule
Ethyl Acetamidoacetate
CAS: 1906-82-7 · C6H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1906-82-7
- Molecular Formula
- C6H11NO3
- Molecular Mass
- 145.16 g/mol
Identifiers
CAS Registry Number
1906-82-7
SMILES
CCOC(=O)CN=C(C)O
InChI Key
AMBDTBHJFINMSE-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO3/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8)
Names and Synonyms
- Ethyl Acetamidoacetate Common Name
- Glycine, N-acetyl-, ethyl ester Synonym
- Aceturic acid, ethyl ester Synonym
- N-Acetylglycine ethyl ester Synonym
- Ethyl N-acetylglycinate Synonym
- Acetylglycine ethyl ester Synonym
- Ethyl acetamidoacetate Synonym
- Ethyl N-acetylglycine Synonym
- N-Acetylglycine ethyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.16 g/mol | CAS Common Chemistry |
| 145.158 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CNC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO3/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=AMBDTBHJFINMSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48 °C | CAS Common Chemistry |
| Name | Ethyl acetamidoacetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 0.5259 | RDKit |
| Molar Refractivity | 37.2378 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 145.073893212 g/mol | RDKit |
| Boiling Point | 106 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 145.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO3.
