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L-Methionine, 1-Methylethyl Ester, Hydrochloride (1:1)
CAS: 85391-05-5 | C8H18ClNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85391-05-5
Molecular Formula:
C8H18ClNO2S
Molecular Mass:
227.76 g/mol
Names and Synonyms:
L-Methionine, 1-Methylethyl Ester, Hydrochloride (1:1)
L-Methionine, 1-methylethyl ester, hydrochloride (1:1)
L-Methionine, 1-methylethyl ester, hydrochloride
L-Methionine isopropyl ester hydrochloride
Methionine isopropyl ester hydrochloride
Identifiers:
SMILES:
CSCC[C@H](N)C(=O)OC(C)C.Cl
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
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 | 227.76 g/mol | CAS Common Chemistry |
| 227.757 g/mol | RDKit | |
| 227.074677496 g/mol | RDKit | |
| 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 |
| LogP | 1.4401999999999995 | RDKit |
| Molar Refractivity | 59.45040000000004 | RDKit |
