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L-Isoleucine, Methyl Ester, Hydrochloride (1:1)
CAS: 18598-74-8 | C7H16ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18598-74-8
Molecular Formula:
C7H16ClNO2
Molecular Mass:
181.66 g/mol
Names and Synonyms:
L-Isoleucine, Methyl Ester, Hydrochloride (1:1)
L-Isoleucine, methyl ester, hydrochloride (1:1)
Isoleucine, methyl ester, hydrochloride, L-
L-Isoleucine, methyl ester, hydrochloride
Methyl isoleucinate hydrochloride
Isoleucine methyl ester hydrochloride
Methyl L-isoleucinate hydrochloride
Identifiers:
SMILES:
CC[C@H](C)[C@H](N)C(=O)OC.Cl
InChI:
InChI=1S/C7H15NO2.ClH/c1-4-5(2)6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t5-,6-;/m0./s1
Key Properties
Melting Point
100.5-101 °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 | 181.66 g/mol | CAS Common Chemistry |
| 181.663 g/mol | RDKit | |
| 181.086956432 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)C(N)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO2.ClH/c1-4-5(2)6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t5-,6-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GGTBEWGOPAFTTH-GEMLJDPKSA-N | CAS Common Chemistry |
| Melting Point | 100.5-101 °C | CAS Common Chemistry |
| Name | L-Isoleucine, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32000000000001 Ų | RDKit |
| LogP | 0.9545999999999999 | RDKit |
| Molar Refractivity | 46.69440000000002 | RDKit |
