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Acetic Acid, 2-(Dimethylamino)-2-Oxo-, Ethyl Ester
CAS: 16703-52-9 | C6H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16703-52-9
Molecular Formula:
C6H11NO3
Molecular Weight:
145.158 g/mol
Names and Synonyms:
Acetic Acid, 2-(Dimethylamino)-2-Oxo-, Ethyl Ester
Ethyl 2-(dimethylamino)-2-oxoacetate
NSC 511999
N,N-Dimethyl ethyl oxamate
Ethyl N,N-dimethyloxamate
Acetic acid, (dimethylamino)oxo-, ethyl ester
Oxamic acid, dimethyl-, ethyl ester
Acetic acid, 2-(dimethylamino)-2-oxo-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(=O)N(C)C
InChI:
InChI=1S/C6H11NO3/c1-4-10-6(9)5(8)7(2)3/h4H2,1-3H3
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
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 | 0 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 | 46.61000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.36230000000000007 | RDKit |
| molecular_mass | 145.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OCC)C(=O)N(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H11NO3/c1-4-10-6(9)5(8)7(2)3/h4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HMALWDVRMHVUAW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Acetic acid, 2-(dimethylamino)-2-oxo-, ethyl ester None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.32699999999999 | RDKit |
