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Molecule
L-Methionine, 1-Methylethyl Ester, Hydrochloride (1:1)
CAS: 85391-05-5 · C8H18ClNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85391-05-5
- Molecular Formula
- C8H18ClNO2S
- Molecular Mass
- 227.76 g/mol
Identifiers
CAS Registry Number
85391-05-5
SMILES
CSCC[C@H](N)C(=O)OC(C)C.Cl
InChI Key
ONXXRAMAPIOLSS-FJXQXJEOSA-N
InChI
InChI=1S/C8H17NO2S.ClH/c1-6(2)11-8(10)7(9)4-5-12-3;/h6-7H,4-5,9H2,1-3H3;1H/t7-;/m0./s1
Names and Synonyms
- L-Methionine, 1-Methylethyl Ester, Hydrochloride (1:1) Systematic Name
- L-Methionine, 1-methylethyl ester, hydrochloride (1:1) Synonym
- L-Methionine, 1-methylethyl ester, hydrochloride Synonym
- L-Methionine isopropyl ester hydrochloride Synonym
- Methionine isopropyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.76 g/mol | CAS Common Chemistry |
| 227.757 g/mol | RDKit | |
| 227.747 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC(C)C)C(N)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17NO2S.ClH/c1-6(2)11-8(10)7(9)4-5-12-3;/h6-7H,4-5,9H2,1-3H3;1H/t7-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ONXXRAMAPIOLSS-FJXQXJEOSA-N | CAS Common Chemistry |
| Name | L-Methionine, 1-methylethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32000000000001 Ų | RDKit |
| 52.32 Ų | RDKit | |
| LogP | 1.4401999999999995 | RDKit |
| 1.4402 | RDKit | |
| Molar Refractivity | 59.45040000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 227.074677496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 227.76 g/mol. Edit any field — others recompute live.
