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Α-Aminoisobutyric Acid Methyl Ester Hydrochloride
CAS: 15028-41-8 | C5H12ClNO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
15028-41-8
Molecular Formula:
C5H12ClNO2
Molecular Mass:
153.61 g/mol
Names and Synonyms:
Α-Aminoisobutyric Acid Methyl Ester Hydrochloride
Alanine, 2-methyl-, methyl ester, hydrochloride (1:1)
Methyl α-aminoisobutyrate hydrochloride
2-Methylalanine methyl ester hydrochloride
Methyl 2-aminoisobutyrate hydrochloride
2,2-Dimethylglycine methyl ester hydrochloride
α-Aminoisobutyric acid methyl ester hydrochloride
Methyl 2-amino-2-methylpropanoate hydrochloride
2-Aminoisobutyric acid methyl ester hydrochloride
2-Amino-2-methylpropionic acid methyl ester hydrochloride
2-Aminoisobutanoic acid methyl ester hydrochloride
Methyl 2-aminoisobutanoate hydrochloride
2-Amino-2-methylpropanoic acid methyl ester hydrochloride
Methyl 2-amino-2-methylpropanoate hydrochloride salt
Alanine, 2-methyl-, methyl ester, hydrochloride
Identifiers:
SMILES:
COC(=O)C(C)(C)N.Cl
InChI:
InChI=1S/C5H11NO2.ClH/c1-5(2,6)4(7)8-3;/h6H2,1-3H3;1H
Key Properties
Melting Point
183-184 °C @ Solvent: Methanol, Diethyl ether
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 153.61 g/mol | CAS Common Chemistry |
| 153.609 g/mol | RDKit | |
| 153.055656304 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)C(N)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2.ClH/c1-5(2,6)4(7)8-3;/h6H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NVWZNEDLYYLQJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183-184 °C @ Solvent: Methanol, Diethyl ether | CAS Common Chemistry |
| Name | α-Aminoisobutyric acid methyl ester hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.31849999999999995 | RDKit |
| Molar Refractivity | 37.5304 | RDKit |
