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L-Valine, Methyl Ester, Hydrochloride (1:1)
CAS: 6306-52-1 | C6H14ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6306-52-1
Molecular Formula:
C6H14ClNO2
Molecular Mass:
167.64 g/mol
Names and Synonyms:
L-Valine, Methyl Ester, Hydrochloride (1:1)
L-Valine, methyl ester, hydrochloride (1:1)
L-Valine, methyl ester, hydrochloride
Valine, methyl ester, hydrochloride, L-
Methyl L-valinate hydrochloride
Valine methyl ester hydrochloride
NSC 197198
NSC 22920
Methyl (S)-2-amino-3-methylbutanoate hydrochloride
Methyl (S)-valinate hydrochloride
Methyl valinate hydrochloride
(S)-Valine methyl ester hydrochloride
Methyl L-valine hydrochloride
Identifiers:
SMILES:
COC(=O)[C@@H](N)C(C)C.Cl
InChI:
InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H/t5-;/m0./s1
Key Properties
Melting Point
146-149 °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 | 167.64 g/mol | CAS Common Chemistry |
| 167.63600000000002 g/mol | RDKit | |
| 167.071306368 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)C(N)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H/t5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KUGLDBMQKZTXPW-JEDNCBNOSA-N | CAS Common Chemistry |
| Melting Point | 146-149 °C | CAS Common Chemistry |
| Name | L-Valine, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.5645 | RDKit |
| Molar Refractivity | 42.07740000000001 | RDKit |
