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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 Weight:
131.17499999999998 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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 131.18 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(NC)C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=AKCRVYNORCOYQT-YFKPBYRVSA-N None | Legacy Database |
| cas-melting-point | 290 °C None | Legacy Database |
| cas-name | N-Methyl-L-valine None | Legacy Database |
| LogP | 0.3149999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.17499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.094628656 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.33 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.3215 | RDKit |
