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Molecule
L-Valine, 3-Methyl-, Methyl Ester, Hydrochloride (1:1)
CAS: 63038-27-7 · C7H16ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63038-27-7
- Molecular Formula
- C7H16ClNO2
- Molecular Mass
- 181.66 g/mol
Identifiers
CAS Registry Number
63038-27-7
SMILES
COC(=O)[C@@H](N)C(C)(C)C.Cl
InChI Key
HRTQWUHFSXVRPY-NUBCRITNSA-N
InChI
InChI=1S/C7H15NO2.ClH/c1-7(2,3)5(8)6(9)10-4;/h5H,8H2,1-4H3;1H/t5-;/m1./s1
Names and Synonyms
- L-Valine, 3-Methyl-, Methyl Ester, Hydrochloride (1:1) Systematic Name
- L-Valine, 3-methyl-, methyl ester, hydrochloride (1:1) Synonym
- L-Valine, 3-methyl-, methyl ester, hydrochloride Synonym
- L-tert-Leucine methyl ester hydrochloride Synonym
- Methyl (2S)-2-amino-3,3-dimethylbutanoate hydrochloride Synonym
- Methyl (S)-2-amino-3,3-dimethylbutanoate hydrochloride Synonym
- L-tert-Butylglycine methyl ester 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)(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 |
| 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
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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.
Related
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