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Molecule
Ethyl 3-Ethoxy-3-Iminopropanoate Hydrochloride
CAS: 2318-25-4 · C7H14ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2318-25-4
- Molecular Formula
- C7H14ClNO3
- Molecular Mass
- 195.65 g/mol
Identifiers
CAS Registry Number
2318-25-4
SMILES
CCOC(=N)CC(=O)OCC.Cl
InChI Key
HYMXUYQKXCHWDC-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO3.ClH/c1-3-10-6(8)5-7(9)11-4-2;/h8H,3-5H2,1-2H3;1H
Names and Synonyms
- Ethyl 3-Ethoxy-3-Iminopropanoate Hydrochloride Common Name
- Propanoic acid, 3-ethoxy-3-imino-, ethyl ester, hydrochloride (1:1) Synonym
- Acetic acid, (1-ethoxyformimidoyl)-, ethyl ester, hydrochloride Synonym
- Propanoic acid, 3-ethoxy-3-imino-, ethyl ester, hydrochloride Synonym
- Ethyl carbethoxyacetimidate hydrochloride Synonym
- Ethyl β-ethoxy-β-iminopropionate hydrochloride Synonym
- Ethyl 3-ethoxy-3-iminopropionate hydrochloride Synonym
- Ethyl (ethoxycarbonyl)acetimidate hydrochloride Synonym
- Ethyl 3-ethoxy-3-iminopropanoate hydrochloride Synonym
- Ethyl 2-(ethoxycarbonyl)acetimidate hydrochloride Synonym
- β-Ethoxy-β-iminopropionic acid ethyl ester hydrochloride Synonym
- 3-Ethoxy-3-iminopropanoic acid ethyl ester hydrochloride Synonym
- 2-(Ethoxycarbonyl)acetimidic acid ethyl ester hydrochloride Synonym
- 3-Ethoxy-3-oxo-1-ethoxypropan-1-imine hydrochloride Synonym
- 3-Ethoxy-3-iminopropionic acid ethyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 111-113 °C (decomp) | CAS Common Chemistry |
| Molecular Mass | 195.65 g/mol | CAS Common Chemistry |
| 195.646 g/mol | RDKit | |
| 195.643 g/mol | chempirical lib | |
| 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 |
| 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 |
| 59.38 Ų | RDKit | |
| LogP | 1.37517 | RDKit |
| 1.3752 | RDKit | |
| Molar Refractivity | 47.850700000000025 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 195.066220988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 195.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14ClNO3.
