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Molecule
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
Identifiers
CAS Registry Number
4244-84-2
SMILES
CCOC(=O)CCN.Cl
InChI Key
RJCGNNHKSNIUAT-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2.ClH/c1-2-8-5(7)3-4-6;/h2-4,6H2,1H3;1H
Names and Synonyms
- Β-Alanine, Ethyl Ester, Hydrochloride Synonym
- β-Alanine, ethyl ester, hydrochloride (1:1) Synonym
- β-Alanine, ethyl ester, hydrochloride Synonym
- 3-Aminopropionic acid ethyl ester hydrochloride Synonym
- Ethyl 3-aminopropionate hydrochloride Synonym
- Ethyl β-alaninate hydrochloride Synonym
- Ethyl 3-aminopropanoate hydrochloride Synonym
- 3-Aminopropanoic acid ethyl ester hydrochloride Synonym
- CarnoSyn Synonym
- Ethyl β-alaninoate hydrochloride Synonym
- Ethyl 3-aminopropanoate hydrochloride salt Synonym
- 3-Ethoxy-3-oxopropan-1-aminium chloride 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(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 |
| 0.3201 | RDKit | |
| Molar Refractivity | 37.5524 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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60
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 = 153.61 g/mol. Edit any field — others recompute live.
Related
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