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Β-Alanine, Ethyl Ester, Hydrochloride
CAS: 4244-84-2 | C5H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4244-84-2
Molecular Formula:
C5H12ClNO2
Molecular Mass:
153.61 g/mol
Names and Synonyms:
Β-Alanine, Ethyl Ester, Hydrochloride
β-Alanine, ethyl ester, hydrochloride (1:1)
β-Alanine, ethyl ester, hydrochloride
3-Aminopropionic acid ethyl ester hydrochloride
Ethyl 3-aminopropionate hydrochloride
Ethyl β-alaninate hydrochloride
Ethyl 3-aminopropanoate hydrochloride
3-Aminopropanoic acid ethyl ester hydrochloride
CarnoSyn
Ethyl β-alaninoate hydrochloride
Ethyl 3-aminopropanoate hydrochloride salt
3-Ethoxy-3-oxopropan-1-aminium chloride
Identifiers:
SMILES:
CCOC(=O)CCN.Cl
InChI:
InChI=1S/C5H11NO2.ClH/c1-2-8-5(7)3-4-6;/h2-4,6H2,1H3;1H
Key Properties
Melting Point
65.5 °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)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2.ClH/c1-2-8-5(7)3-4-6;/h2-4,6H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RJCGNNHKSNIUAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65.5 °C | CAS Common Chemistry |
| Name | β-Alanine, ethyl ester, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.3201000000000002 | RDKit |
| Molar Refractivity | 37.5524 | RDKit |
