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Molecule
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 Mass
- 117.15 g/mol
Identifiers
CAS Registry Number
72-18-4
SMILES
CC(C)[C@H](N)C(=O)O
InChI Key
KZSNJWFQEVHDMF-BYPYZUCNSA-N
InChI
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
Names and Synonyms
- Valine Synonym
- L-Valine Synonym
- Valine, L- Synonym
- L-(+)-α-Aminoisovaleric acid Synonym
- Valine Synonym
- Butanoic acid, 2-amino-3-methyl-, (S)- Synonym
- (S)-2-Amino-3-methylbutyric acid Synonym
- 2-Amino-3-methylbutanoic acid Synonym
- (S)-Valine Synonym
- (S)-2-Amino-3-methylbutanoic acid Synonym
- (S)-α-Amino-β-methylbutyric acid Synonym
- L-α-Amino-β-methylbutyric acid Synonym
- NSC 76038 Synonym
- (2S)-2-Amino-3-methylbutanoic acid Synonym
- (+)-2-Amino-3-methylbutyric acid Synonym
- (2S)-2-Amino-3-methylbutanoic acid Synonym
- (2S)-2-Azaniumyl-3-methylbutanoate 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 | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.32 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Valine | CAS Common Chemistry |
| 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)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 315 °C | CAS Common Chemistry |
| Name | L-Valine | CAS Common Chemistry |
| 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
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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; density = 1.320 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO2.
