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L-Valine, 1,1-Dimethylethyl Ester
CAS: 13211-31-9 | C9H19NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
13211-31-9
Molecular Formula:
C9H19NO2
Molecular Mass:
173.26 g/mol
Names and Synonyms:
L-Valine, 1,1-Dimethylethyl Ester
L-Valine, 1,1-dimethylethyl ester
Valine, tert-butyl ester, L-
L-Valine tert-butyl ester
Valine tert-butyl ester
(S)-Valine tert-butyl ester
tert-Butyl L-valinate
(S)-tert-Butyl 2-amino-3-methylbutanoate
(S)-2-Amino-3-methylbutanoic acid tert-butyl ester
Identifiers:
SMILES:
CC(C)[C@H](N)C(=O)OC(C)(C)C
InChI:
InChI=1S/C9H19NO2/c1-6(2)7(10)8(11)12-9(3,4)5/h6-7H,10H2,1-5H3/t7-/m0/s1
Key Properties
Boiling Point
77-78 °C @ Press: 12 Torr
CAS Common Chemistry
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 | 173.26 g/mol | CAS Common Chemistry |
| 173.25599999999997 g/mol | RDKit | |
| 173.141578848 g/mol | RDKit | |
| Boiling Point | 77-78 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)C(N)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H19NO2/c1-6(2)7(10)8(11)12-9(3,4)5/h6-7H,10H2,1-5H3/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RJBVJBGFJIHJSZ-ZETCQYMHSA-N | CAS Common Chemistry |
| Name | L-Valine, 1,1-dimethylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32000000000001 Ų | RDKit |
| LogP | 1.3114 | RDKit |
| Molar Refractivity | 48.65840000000002 | RDKit |
