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Molecule
L-Methionine, Ethyl Ester, Hydrochloride (1:1)
CAS: 2899-36-7 · C7H16ClNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2899-36-7
- Molecular Formula
- C7H16ClNO2S
- Molecular Mass
- 213.73 g/mol
Identifiers
CAS Registry Number
2899-36-7
SMILES
CCOC(=O)[C@@H](N)CCSC.Cl
InChI Key
KPWCQEUBJAIORR-RGMNGODLSA-N
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
Names and Synonyms
- L-Methionine, Ethyl Ester, Hydrochloride (1:1) Systematic Name
- L-Methionine, ethyl ester, hydrochloride (1:1) Synonym
- L-Methionine, ethyl ester, hydrochloride Synonym
- Methionine, ethyl ester, hydrochloride, L- Synonym
- L-Methionine O-ethyl ester hydrochloride Synonym
- Methionine ethyl ester hydrochloride Synonym
- S-Methionine ethyl ester hydrochloride Synonym
- Ethyl methioninate hydrochloride Synonym
- Ethyl L-methioninate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.73 g/mol | CAS Common Chemistry |
| 213.73000000000002 g/mol | RDKit | |
| 213.72 g/mol | chempirical lib | |
| 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 |
| 1.0517 | RDKit | |
| Molar Refractivity | 54.855400000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 213.059027432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 213.73 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16ClNO2S.
