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Molecule
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 Mass
- 153.61 g/mol
Identifiers
CAS Registry Number
15028-41-8
SMILES
COC(=O)C(C)(C)N.Cl
InChI Key
NVWZNEDLYYLQJC-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2.ClH/c1-5(2,6)4(7)8-3;/h6H2,1-3H3;1H
Names and Synonyms
- Α-Aminoisobutyric Acid Methyl Ester Hydrochloride Common Name
- Alanine, 2-methyl-, methyl ester, hydrochloride (1:1) Synonym
- Methyl α-aminoisobutyrate hydrochloride Synonym
- 2-Methylalanine methyl ester hydrochloride Synonym
- Methyl 2-aminoisobutyrate hydrochloride Synonym
- 2,2-Dimethylglycine methyl ester hydrochloride Synonym
- α-Aminoisobutyric acid methyl ester hydrochloride Synonym
- Methyl 2-amino-2-methylpropanoate hydrochloride Synonym
- 2-Aminoisobutyric acid methyl ester hydrochloride Synonym
- 2-Amino-2-methylpropionic acid methyl ester hydrochloride Synonym
- 2-Aminoisobutanoic acid methyl ester hydrochloride Synonym
- Methyl 2-aminoisobutanoate hydrochloride Synonym
- 2-Amino-2-methylpropanoic acid methyl ester hydrochloride Synonym
- Methyl 2-amino-2-methylpropanoate hydrochloride salt Synonym
- Alanine, 2-methyl-, methyl ester, hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.61 g/mol | CAS Common Chemistry |
| 153.609 g/mol | RDKit | |
| 153.606 g/mol | chempirical lib | |
| 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 |
| 0.3185 | RDKit | |
| Molar Refractivity | 37.5304 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 153.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
External Resources
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MW = 153.61 g/mol. Edit any field — others recompute live.
Related
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