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Molecule
Alanine, Ethyl Ester, Hydrochloride (1:1)
CAS: 617-27-6 · C5H12ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 617-27-6
- Molecular Formula
- C5H12ClNO2
- Molecular Mass
- 153.61 g/mol
Identifiers
CAS Registry Number
617-27-6
SMILES
CCOC(=O)C(C)N.Cl
InChI Key
JCXLZWMDXJFOOI-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2.ClH/c1-3-8-5(7)4(2)6;/h4H,3,6H2,1-2H3;1H
Names and Synonyms
- Alanine, Ethyl Ester, Hydrochloride (1:1) Synonym
- Alanine, ethyl ester, hydrochloride (1:1) Synonym
- Alanine, ethyl ester, hydrochloride, DL- Synonym
- DL-Alanine, ethyl ester, hydrochloride Synonym
- Alanine, ethyl ester, hydrochloride Synonym
- DL-α-Alanine ethyl ester hydrochloride Synonym
- NSC 46032 Synonym
- Ethyl 2-aminopropanoate hydrochloride 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)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 | CAS Common Chemistry |
| InChI Key | InChIKey=JCXLZWMDXJFOOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81-83 °C | CAS Common Chemistry |
| Name | 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 |
| 0.3185 | RDKit | |
| Molar Refractivity | 37.5304 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
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.
External Resources
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MW = 153.61 g/mol. Edit any field — others recompute live.
Related
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