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Molecule
L-Alanine Isopropyl Ester Hydrochloride
CAS: 62062-65-1 · C6H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62062-65-1
- Molecular Formula
- C6H14ClNO2
- Molecular Mass
- 167.64 g/mol
Identifiers
CAS Registry Number
62062-65-1
SMILES
CC(C)OC(=O)[C@H](C)N.Cl
InChI Key
YAQKNCSWDMGPOY-JEDNCBNOSA-N
InChI
InChI=1S/C6H13NO2.ClH/c1-4(2)9-6(8)5(3)7;/h4-5H,7H2,1-3H3;1H/t5-;/m0./s1
Names and Synonyms
- L-Alanine Isopropyl Ester Hydrochloride Synonym
- L-Alanine, 1-methylethyl ester, hydrochloride (1:1) Synonym
- L-Alanine, 1-methylethyl ester, hydrochloride Synonym
- L-Alanine isopropyl ester hydrochloride Synonym
- L-Alanine isopropyl ester hydrogen chloride Synonym
- (S)-Isopropyl 2-aminopropanoate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.64 g/mol | CAS Common Chemistry |
| 167.636 g/mol | RDKit | |
| 167.633 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC(C)C)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO2.ClH/c1-4(2)9-6(8)5(3)7;/h4-5H,7H2,1-3H3;1H/t5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YAQKNCSWDMGPOY-JEDNCBNOSA-N | CAS Common Chemistry |
| Name | L-Alanine isopropyl ester hydrochloride | 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 | 0.7069999999999999 | RDKit |
| 0.707 | RDKit | |
| Molar Refractivity | 42.125400000000006 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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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 167.64 g/mol. Edit any field — others recompute live.
Related
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