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Α-Aminoisobutyric Acid Methyl Ester Hydrochloride
CAS: 15028-41-8 | C5H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15028-41-8
Molecular Formula:
C5H12ClNO2
Molecular Weight:
153.609 g/mol
Names and Synonyms:
Α-Aminoisobutyric Acid Methyl Ester Hydrochloride
Alanine, 2-methyl-, methyl ester, hydrochloride
Methyl 2-amino-2-methylpropanoate hydrochloride salt
2-Amino-2-methylpropanoic acid methyl ester hydrochloride
Methyl 2-aminoisobutanoate hydrochloride
2-Aminoisobutanoic acid methyl ester hydrochloride
2-Amino-2-methylpropionic acid methyl ester hydrochloride
2-Aminoisobutyric acid methyl ester hydrochloride
Methyl 2-amino-2-methylpropanoate hydrochloride
α-Aminoisobutyric acid methyl ester hydrochloride
2,2-Dimethylglycine methyl ester hydrochloride
Methyl 2-aminoisobutyrate hydrochloride
2-Methylalanine methyl ester hydrochloride
Methyl α-aminoisobutyrate hydrochloride
Alanine, 2-methyl-, methyl ester, hydrochloride (1:1)
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
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.61 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C(OC)C(N)(C)C | Legacy Database | |
| cas-inchi | InChI=1S/C5H11NO2.ClH/c1-5(2,6)4(7)8-3;/h6H2,1-3H3;1H | Legacy Database | |
| cas-inchi-key | InChIKey=NVWZNEDLYYLQJC-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 183-184 °C @ Solvent: Methanol, Diethyl ether | Legacy Database | |
| cas-name | α-Aminoisobutyric acid methyl ester hydrochloride | Legacy Database | |
| LogP | 0.31849999999999995 | RDKit | |
| Molecular | Molecular Weight | 153.609 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.055656304 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 52.32 Ų | RDKit |
| Molar | Molar Refractivity | 37.5304 | RDKit |
