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Dl-Valine
CAS: 516-06-3 | C5H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
516-06-3
Molecular Formula:
C5H11NO2
Molecular Mass:
117.15 g/mol
Names and Synonyms:
Dl-Valine
Valine
Valine, DL-
DL-Valine
DL-α-Aminoisovaleric acid
(±)-Valine
DL-Val
(RS)-Valine
NSC 9755
(±)-2-Amino-3-methylbutyric acid
Identifiers:
SMILES:
CC(C)C(N)C(=O)O
InChI:
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
Key Properties
Melting Point
298 °C (decomp)
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 | 117.15 g/mol | CAS Common Chemistry |
| 117.14799999999998 g/mol | RDKit | |
| 117.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=KZSNJWFQEVHDMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 298 °C (decomp) | CAS Common Chemistry |
| Name | DL-Valine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 0.05430000000000007 | RDKit |
| Molar Refractivity | 30.44919999999999 | RDKit |
