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Propanoic Acid, 3-Amino-2,2-Dimethyl-, Ethyl Ester, Hydrochloride (1:1)
CAS: 80253-38-9 | C7H16ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80253-38-9
Molecular Formula:
C7H16ClNO2
Molecular Mass:
181.66 g/mol
Names and Synonyms:
Propanoic Acid, 3-Amino-2,2-Dimethyl-, Ethyl Ester, Hydrochloride (1:1)
Propanoic acid, 3-amino-2,2-dimethyl-, ethyl ester, hydrochloride (1:1)
Propanoic acid, 3-amino-2,2-dimethyl-, ethyl ester, hydrochloride
Ethyl 3-amino-2,2-dimethylpropanoate hydrochloride
Identifiers:
SMILES:
CCOC(=O)C(C)(C)CN.Cl
InChI:
InChI=1S/C7H15NO2.ClH/c1-4-10-6(9)7(2,3)5-8;/h4-5,8H2,1-3H3;1H
Key Properties
Melting Point
101 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.66 g/mol | CAS Common Chemistry |
| 181.66299999999998 g/mol | RDKit | |
| 181.086956432 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C(C)(C)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO2.ClH/c1-4-10-6(9)7(2,3)5-8;/h4-5,8H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HAWROYHPFXYIGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | Propanoic acid, 3-amino-2,2-dimethyl-, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.9561999999999999 | RDKit |
| Molar Refractivity | 46.71640000000002 | RDKit |
