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Molecule
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
Identifiers
CAS Registry Number
17288-15-2
SMILES
CCOC(=O)C(C)(C)N.Cl
InChI Key
YREPHXXOTHNLEV-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO2.ClH/c1-4-9-5(8)6(2,3)7;/h4,7H2,1-3H3;1H
Names and Synonyms
- Alanine, 2-Methyl-, Ethyl Ester, Hydrochloride (1:1) Synonym
- Alanine, 2-methyl-, ethyl ester, hydrochloride (1:1) Synonym
- Alanine, 2-methyl-, ethyl ester, hydrochloride Synonym
- Ethyl α-aminoisobutyrate hydrochloride Synonym
- α-Methylalanine ethyl ester hydrochloride Synonym
- α-Aminoisobutyric acid ethyl ester hydrochloride Synonym
- Ethyl 2-amino-2-methylpropanoate hydrochloride Synonym
- 1-Ethoxycarbonyl-1-methylethylamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.64 g/mol | CAS Common Chemistry |
| 167.636 g/mol | RDKit | |
| 167.633 g/mol | chempirical lib | |
| 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 |
| 0.7086 | RDKit | |
| Molar Refractivity | 42.14740000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 167.071306368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 167.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
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Glycine, N-(1,1-dimethylethyl)-, hydrochloride (1:1)
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