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Alanine, 2-Methyl-, Ethyl Ester, Hydrochloride (1:1)
CAS: 17288-15-2 | C6H14ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17288-15-2
Molecular Formula:
C6H14ClNO2
Molecular Mass:
167.64 g/mol
Names and Synonyms:
Alanine, 2-Methyl-, Ethyl Ester, Hydrochloride (1:1)
Alanine, 2-methyl-, ethyl ester, hydrochloride (1:1)
Alanine, 2-methyl-, ethyl ester, hydrochloride
Ethyl α-aminoisobutyrate hydrochloride
α-Methylalanine ethyl ester hydrochloride
α-Aminoisobutyric acid ethyl ester hydrochloride
Ethyl 2-amino-2-methylpropanoate hydrochloride
1-Ethoxycarbonyl-1-methylethylamine hydrochloride
Identifiers:
SMILES:
CCOC(=O)C(C)(C)N.Cl
InChI:
InChI=1S/C6H13NO2.ClH/c1-4-9-5(8)6(2,3)7;/h4,7H2,1-3H3;1H
Key Properties
Melting Point
156-157 °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 | 167.64 g/mol | CAS Common Chemistry |
| 167.636 g/mol | RDKit | |
| 167.071306368 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C(N)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO2.ClH/c1-4-9-5(8)6(2,3)7;/h4,7H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=YREPHXXOTHNLEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | Alanine, 2-methyl-, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.7085999999999999 | RDKit |
| Molar Refractivity | 42.14740000000001 | RDKit |
