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L-Norvaline, 1,1-Dimethylethyl Ester, Hydrochloride (1:1)
CAS: 119483-47-5 | C9H20ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119483-47-5
Molecular Formula:
C9H20ClNO2
Molecular Mass:
209.72 g/mol
Names and Synonyms:
L-Norvaline, 1,1-Dimethylethyl Ester, Hydrochloride (1:1)
L-Norvaline, 1,1-dimethylethyl ester, hydrochloride (1:1)
L-Norvaline, 1,1-dimethylethyl ester, hydrochloride
Identifiers:
SMILES:
CCC[C@H](N)C(=O)OC(C)(C)C.Cl
InChI:
InChI=1S/C9H19NO2.ClH/c1-5-6-7(10)8(11)12-9(2,3)4;/h7H,5-6,10H2,1-4H3;1H/t7-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.72 g/mol | CAS Common Chemistry |
| 209.71699999999998 g/mol | RDKit | |
| 209.11825656 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC(C)(C)C)C(N)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H19NO2.ClH/c1-5-6-7(10)8(11)12-9(2,3)4;/h7H,5-6,10H2,1-4H3;1H/t7-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YQHANSSYWITJHA-FJXQXJEOSA-N | CAS Common Chemistry |
| Name | L-Norvaline, 1,1-dimethylethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32000000000001 Ų | RDKit |
| LogP | 1.8772999999999995 | RDKit |
| Molar Refractivity | 55.97640000000004 | RDKit |
