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L-Alanine Isopropyl Ester Hydrochloride
CAS: 62062-65-1 | C6H14ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62062-65-1
Molecular Formula:
C6H14ClNO2
Molecular Mass:
167.64 g/mol
Names and Synonyms:
L-Alanine Isopropyl Ester Hydrochloride
L-Alanine, 1-methylethyl ester, hydrochloride (1:1)
L-Alanine, 1-methylethyl ester, hydrochloride
L-Alanine isopropyl ester hydrochloride
L-Alanine isopropyl ester hydrogen chloride
(S)-Isopropyl 2-aminopropanoate hydrochloride
Identifiers:
SMILES:
CC(C)OC(=O)[C@H](C)N.Cl
InChI:
InChI=1S/C6H13NO2.ClH/c1-4(2)9-6(8)5(3)7;/h4-5H,7H2,1-3H3;1H/t5-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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 |
| 167.636 g/mol | RDKit | |
| 167.071306368 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 42.125400000000006 | RDKit |
