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Molecule
D-Valine, Methyl Ester, Hydrochloride (1:1)
CAS: 7146-15-8 · C6H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7146-15-8
- Molecular Formula
- C6H14ClNO2
- Molecular Mass
- 167.64 g/mol
Identifiers
CAS Registry Number
7146-15-8
SMILES
COC(=O)[C@H](N)C(C)C.Cl
InChI Key
KUGLDBMQKZTXPW-NUBCRITNSA-N
InChI
InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H/t5-;/m1./s1
Names and Synonyms
- D-Valine, Methyl Ester, Hydrochloride (1:1) Synonym
- D-Valine, methyl ester, hydrochloride (1:1) Synonym
- Valine, methyl ester, hydrochloride, D- Synonym
- D-Valine, methyl ester, hydrochloride Synonym
- Methyl D-valinate hydrochloride Synonym
- (R)-2-Amino-3-methylbutyric acid methyl ester hydrochloride Synonym
- NSC 22921 Synonym
- (R)-2-Amino-3-methylbutanoic acid methyl ester hydrochloride Synonym
- Methyl (R)-2-amino-3-methylbutanoate hydrochloride Synonym
- (R)-Methyl 2-amino-3-methylbutanoate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.64 g/mol | CAS Common Chemistry |
| 167.63600000000002 g/mol | RDKit | |
| 167.636 g/mol | RDKit | |
| 167.633 g/mol | chempirical lib | |
| 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-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KUGLDBMQKZTXPW-NUBCRITNSA-N | CAS Common Chemistry |
| Melting Point | 167.5-168 °C | CAS Common Chemistry |
| Name | D-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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 167.071306368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 167.64 g/mol. Edit any field — others recompute live.
Related
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