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L-Methionine, Ethyl Ester, Hydrochloride (1:1)
CAS: 2899-36-7 | C7H16ClNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2899-36-7
Molecular Formula:
C7H16ClNO2S
Molecular Mass:
213.73 g/mol
Names and Synonyms:
L-Methionine, Ethyl Ester, Hydrochloride (1:1)
L-Methionine, ethyl ester, hydrochloride (1:1)
L-Methionine, ethyl ester, hydrochloride
Methionine, ethyl ester, hydrochloride, L-
L-Methionine O-ethyl ester hydrochloride
Methionine ethyl ester hydrochloride
S-Methionine ethyl ester hydrochloride
Ethyl methioninate hydrochloride
Ethyl L-methioninate hydrochloride
Identifiers:
SMILES:
CCOC(=O)[C@@H](N)CCSC.Cl
InChI:
InChI=1S/C7H15NO2S.ClH/c1-3-10-7(9)6(8)4-5-11-2;/h6H,3-5,8H2,1-2H3;1H/t6-;/m0./s1
Key Properties
Melting Point
85-88 °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 | 213.73 g/mol | CAS Common Chemistry |
| 213.73000000000002 g/mol | RDKit | |
| 213.059027432 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C(N)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO2S.ClH/c1-3-10-7(9)6(8)4-5-11-2;/h6H,3-5,8H2,1-2H3;1H/t6-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KPWCQEUBJAIORR-RGMNGODLSA-N | CAS Common Chemistry |
| Melting Point | 85-88 °C | CAS Common Chemistry |
| Name | L-Methionine, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.0516999999999999 | RDKit |
| Molar Refractivity | 54.855400000000024 | RDKit |
