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N-Methyl-L-Valine
CAS: 2480-23-1 | C6H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2480-23-1
Molecular Formula:
C6H13NO2
Molecular Mass:
131.18 g/mol
Names and Synonyms:
N-Methyl-L-Valine
L-Valine, N-methyl-
Valine, N-methyl-, L-
N-Methyl-L-valine
NSC 89800
(S)-3-Methyl-2-(methylamino)butyric acid
(2S)-3-Methyl-2-(methylamino)butanoic acid
(2S)-3-Methyl-2-(methylamino)butanoic acid
Identifiers:
SMILES:
CN[C@H](C(=O)O)C(C)C
InChI:
InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1
Key Properties
Melting Point
290 °C
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 | 131.18 g/mol | CAS Common Chemistry |
| 131.17499999999998 g/mol | RDKit | |
| 131.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AKCRVYNORCOYQT-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 290 °C | CAS Common Chemistry |
| Name | N-Methyl-L-valine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 0.3149999999999997 | RDKit |
| Molar Refractivity | 35.3215 | RDKit |
