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L-Isoleucine, Ethyl Ester, Hydrochloride (1:1)
CAS: 56782-52-6 | C8H18ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56782-52-6
Molecular Formula:
C8H18ClNO2
Molecular Mass:
195.69 g/mol
Names and Synonyms:
L-Isoleucine, Ethyl Ester, Hydrochloride (1:1)
L-Isoleucine, ethyl ester, hydrochloride (1:1)
L-Isoleucine, ethyl ester, hydrochloride
Ethyl 2-amino-3-methylvalerate hydrochloride
Isoleucine ethyl ester hydrochloride
Ethyl L-isoleucinate hydrochloride
Identifiers:
SMILES:
CCOC(=O)[C@@H](N)[C@@H](C)CC.Cl
InChI:
InChI=1S/C8H17NO2.ClH/c1-4-6(3)7(9)8(10)11-5-2;/h6-7H,4-5,9H2,1-3H3;1H/t6-,7-;/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 | 195.69 g/mol | CAS Common Chemistry |
| 195.68999999999997 g/mol | RDKit | |
| 195.102606496 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C(N)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17NO2.ClH/c1-4-6(3)7(9)8(10)11-5-2;/h6-7H,4-5,9H2,1-3H3;1H/t6-,7-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QQGRWNMNWONMOO-LEUCUCNGSA-N | CAS Common Chemistry |
| Name | L-Isoleucine, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.3446999999999996 | RDKit |
| Molar Refractivity | 51.31140000000003 | RDKit |
