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Molecule
L-Valine, Ethyl Ester, Hydrochloride
CAS: 17609-47-1 · C7H16ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17609-47-1
- Molecular Formula
- C7H16ClNO2
- Molecular Mass
- 181.66 g/mol
Identifiers
CAS Registry Number
17609-47-1
SMILES
CCOC(=O)[C@@H](N)C(C)C.Cl
InChI Key
PQGVTLQEKCJXKF-RGMNGODLSA-N
InChI
InChI=1S/C7H15NO2.ClH/c1-4-10-7(9)6(8)5(2)3;/h5-6H,4,8H2,1-3H3;1H/t6-;/m0./s1
Names and Synonyms
- L-Valine, Ethyl Ester, Hydrochloride Synonym
- L-Valine, ethyl ester, hydrochloride (1:1) Synonym
- Valine, ethyl ester, hydrochloride, L- Synonym
- L-Valine, ethyl ester, hydrochloride Synonym
- (S)-Valine ethyl ester hydrochloride Synonym
- Valine ethyl ester hydrochloride Synonym
- Ethyl L-valinate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.66 g/mol | CAS Common Chemistry |
| 181.66299999999998 g/mol | RDKit | |
| 181.663 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C(N)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO2.ClH/c1-4-10-7(9)6(8)5(2)3;/h5-6H,4,8H2,1-3H3;1H/t6-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PQGVTLQEKCJXKF-RGMNGODLSA-N | CAS Common Chemistry |
| Melting Point | 102-104 °C @ Solvent: Benzene, Ligroine, Chloroform | CAS Common Chemistry |
| Name | L-Valine, ethyl ester, hydrochloride | 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 | 52.32 Ų | RDKit |
| LogP | 0.9545999999999999 | RDKit |
| 0.9546 | RDKit | |
| Molar Refractivity | 46.694400000000016 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
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| 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 = 181.66 g/mol. Edit any field — others recompute live.
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