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Molecule
Dl-Valine
CAS: 516-06-3 · C5H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 516-06-3
- Molecular Formula
- C5H11NO2
- Molecular Mass
- 117.15 g/mol
Identifiers
CAS Registry Number
516-06-3
SMILES
CC(C)C(N)C(=O)O
InChI Key
KZSNJWFQEVHDMF-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
Names and Synonyms
- Dl-Valine Common Name
- Valine Synonym
- Valine, DL- Synonym
- DL-Valine Synonym
- DL-α-Aminoisovaleric acid Synonym
- (±)-Valine Synonym
- DL-Val Synonym
- (RS)-Valine Synonym
- NSC 9755 Synonym
- (±)-2-Amino-3-methylbutyric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.15 g/mol | CAS Common Chemistry |
| 117.14799999999998 g/mol | RDKit | |
| 117.148 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 |
| 63.32 Ų | RDKit | |
| LogP | 0.05430000000000007 | RDKit |
| 0.0543 | RDKit | |
| Molar Refractivity | 30.44919999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 117.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 117.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO2.
