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L-Alanine, Ethyl Ester, Hydrochloride (1:1)
CAS: 1115-59-9 | C5H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1115-59-9
Molecular Formula:
C5H12ClNO2
Molecular Mass:
153.61 g/mol
Names and Synonyms:
L-Alanine, Ethyl Ester, Hydrochloride (1:1)
L-Alanine, ethyl ester, hydrochloride (1:1)
L-Alanine, ethyl ester, hydrochloride
Alanine, ethyl ester, hydrochloride, L-
(S)-Alanine ethyl ester hydrochloride
Ethyl L-alaninate hydrochloride
Ethyl (S)-alaninate hydrochloride
(S)-2-Aminopropionic acid ethyl ester hydrochloride
(S)-Ethyl 2-aminopropanoate hydrochloride
Identifiers:
SMILES:
CCOC(=O)[C@H](C)N.Cl
InChI:
InChI=1S/C5H11NO2.ClH/c1-3-8-5(7)4(2)6;/h4H,3,6H2,1-2H3;1H/t4-;/m0./s1
Key Properties
Melting Point
76 °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 | 153.61 g/mol | CAS Common Chemistry |
| 153.609 g/mol | RDKit | |
| 153.055656304 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2.ClH/c1-3-8-5(7)4(2)6;/h4H,3,6H2,1-2H3;1H/t4-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JCXLZWMDXJFOOI-WCCKRBBISA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | L-Alanine, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.31849999999999995 | RDKit |
| Molar Refractivity | 37.5304 | RDKit |
