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Ethyl 3-Ethoxy-3-Iminopropanoate Hydrochloride
CAS: 2318-25-4 | C7H14ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2318-25-4
Molecular Formula:
C7H14ClNO3
Molecular Mass:
195.65 g/mol
Names and Synonyms:
Ethyl 3-Ethoxy-3-Iminopropanoate Hydrochloride
Propanoic acid, 3-ethoxy-3-imino-, ethyl ester, hydrochloride (1:1)
Acetic acid, (1-ethoxyformimidoyl)-, ethyl ester, hydrochloride
Propanoic acid, 3-ethoxy-3-imino-, ethyl ester, hydrochloride
Ethyl carbethoxyacetimidate hydrochloride
Ethyl β-ethoxy-β-iminopropionate hydrochloride
Ethyl 3-ethoxy-3-iminopropionate hydrochloride
Ethyl (ethoxycarbonyl)acetimidate hydrochloride
Ethyl 3-ethoxy-3-iminopropanoate hydrochloride
Ethyl 2-(ethoxycarbonyl)acetimidate hydrochloride
β-Ethoxy-β-iminopropionic acid ethyl ester hydrochloride
3-Ethoxy-3-iminopropanoic acid ethyl ester hydrochloride
2-(Ethoxycarbonyl)acetimidic acid ethyl ester hydrochloride
3-Ethoxy-3-oxo-1-ethoxypropan-1-imine hydrochloride
3-Ethoxy-3-iminopropionic acid ethyl ester hydrochloride
Identifiers:
SMILES:
CCOC(=N)CC(=O)OCC.Cl
InChI:
InChI=1S/C7H13NO3.ClH/c1-3-10-6(8)5-7(9)11-4-2;/h8H,3-5H2,1-2H3;1H
Key Properties
Melting Point
111-113 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.65 g/mol | CAS Common Chemistry |
| 195.646 g/mol | RDKit | |
| 195.066220988 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)CC(=N)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO3.ClH/c1-3-10-6(8)5-7(9)11-4-2;/h8H,3-5H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HYMXUYQKXCHWDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-113 °C (decomp) | CAS Common Chemistry |
| Name | Ethyl 3-ethoxy-3-iminopropanoate hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 59.379999999999995 Ų | RDKit |
| LogP | 1.37517 | RDKit |
| Molar Refractivity | 47.850700000000025 | RDKit |
