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Valine
CAS: 72-18-4 | C5H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72-18-4
Molecular Formula:
C5H11NO2
Molecular Weight:
117.14799999999998 g/mol
Names and Synonyms:
Valine
L-Valine
Valine, L-
L-(+)-α-Aminoisovaleric acid
Valine
Butanoic acid, 2-amino-3-methyl-, (S)-
(S)-2-Amino-3-methylbutyric acid
2-Amino-3-methylbutanoic acid
(S)-Valine
(S)-2-Amino-3-methylbutanoic acid
(S)-α-Amino-β-methylbutyric acid
L-α-Amino-β-methylbutyric acid
NSC 76038
(2S)-2-Amino-3-methylbutanoic acid
(+)-2-Amino-3-methylbutyric acid
(2S)-2-Amino-3-methylbutanoic acid
(2S)-2-Azaniumyl-3-methylbutanoate
Identifiers:
SMILES:
CC(C)[C@H](N)C(=O)O
InChI:
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/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 | 117.15 g/mol | Legacy Database |
| density | 1.32 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Valine None | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)C(C)C None | Legacy Database |
| cas-density | 1.32 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N None | Legacy Database |
| cas-melting-point | 315 °C None | Legacy Database |
| cas-name | L-Valine None | Legacy Database |
| wikipedia-name | Valine None | Legacy Database |
| LogP | 0.05430000000000007 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.14799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.078978592 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.44919999999999 | RDKit |
