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Molecule
L-Isoleucine, Methyl Ester, Hydrochloride (1:1)
CAS: 18598-74-8 · C7H16ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18598-74-8
- Molecular Formula
- C7H16ClNO2
- Molecular Mass
- 181.66 g/mol
Identifiers
CAS Registry Number
18598-74-8
SMILES
CC[C@H](C)[C@H](N)C(=O)OC.Cl
InChI Key
GGTBEWGOPAFTTH-GEMLJDPKSA-N
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
Names and Synonyms
- L-Isoleucine, Methyl Ester, Hydrochloride (1:1) Systematic Name
- L-Isoleucine, methyl ester, hydrochloride (1:1) Synonym
- Isoleucine, methyl ester, hydrochloride, L- Synonym
- L-Isoleucine, methyl ester, hydrochloride Synonym
- Methyl isoleucinate hydrochloride Synonym
- Isoleucine methyl ester hydrochloride Synonym
- Methyl L-isoleucinate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.66 g/mol | CAS Common Chemistry |
| 181.663 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 |
| 52.32 Ų | RDKit | |
| LogP | 0.9545999999999999 | RDKit |
| 0.9546 | RDKit | |
| Molar Refractivity | 46.69440000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 181.086956432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 181.66 g/mol. Edit any field — others recompute live.
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