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L-Valine, 3-Methyl-, Methyl Ester, Hydrochloride (1:1)
CAS: 63038-27-7 | C7H16ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63038-27-7
Molecular Formula:
C7H16ClNO2
Molecular Mass:
181.66 g/mol
Names and Synonyms:
L-Valine, 3-Methyl-, Methyl Ester, Hydrochloride (1:1)
L-Valine, 3-methyl-, methyl ester, hydrochloride (1:1)
L-Valine, 3-methyl-, methyl ester, hydrochloride
L-tert-Leucine methyl ester hydrochloride
Methyl (2S)-2-amino-3,3-dimethylbutanoate hydrochloride
Methyl (S)-2-amino-3,3-dimethylbutanoate hydrochloride
L-tert-Butylglycine methyl ester hydrochloride
Identifiers:
SMILES:
COC(=O)[C@@H](N)C(C)(C)C.Cl
InChI:
InChI=1S/C7H15NO2.ClH/c1-7(2,3)5(8)6(9)10-4;/h5H,8H2,1-4H3;1H/t5-;/m1./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 | 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)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO2.ClH/c1-7(2,3)5(8)6(9)10-4;/h5H,8H2,1-4H3;1H/t5-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HRTQWUHFSXVRPY-NUBCRITNSA-N | CAS Common Chemistry |
| Name | L-Valine, 3-methyl-, 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 | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.9545999999999999 | RDKit |
| Molar Refractivity | 46.69440000000002 | RDKit |
