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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 Weight:
153.609 g/mol
Names and Synonyms:
L-Alanine, Ethyl Ester, Hydrochloride (1:1)
(S)-Ethyl 2-aminopropanoate hydrochloride
(S)-2-Aminopropionic acid ethyl ester hydrochloride
Ethyl (S)-alaninate hydrochloride
Ethyl L-alaninate hydrochloride
(S)-Alanine ethyl ester hydrochloride
Alanine, ethyl ester, hydrochloride, L-
L-Alanine, ethyl ester, hydrochloride
L-Alanine, ethyl ester, hydrochloride (1:1)
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.61 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C(OCC)C(N)C | Legacy Database | |
| cas-inchi | InChI=1S/C5H11NO2.ClH/c1-3-8-5(7)4(2)6;/h4H,3,6H2,1-2H3;1H/t4-;/m0./s1 | Legacy Database | |
| cas-inchi-key | InChIKey=JCXLZWMDXJFOOI-WCCKRBBISA-N | Legacy Database | |
| cas-melting-point | 76 °C | Legacy Database | |
| cas-name | L-Alanine, ethyl ester, hydrochloride (1:1) | 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 | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 52.32 Ų | RDKit |
| Molar | Molar Refractivity | 37.5304 | RDKit |
