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(S)-2-Hydroxy-3-Methylbutanoic Acid
CAS: 17407-55-5 | C5H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17407-55-5
Molecular Formula:
C5H10O3
Molecular Mass:
118.13 g/mol
Names and Synonyms:
(S)-2-Hydroxy-3-Methylbutanoic Acid
Butanoic acid, 2-hydroxy-3-methyl-, (2S)-
Butanoic acid, 2-hydroxy-3-methyl-, (S)-
Butyric acid, 2-hydroxy-3-methyl-, (L)-
(2S)-2-Hydroxy-3-methylbutanoic acid
L-2-Hydroxy-3-methylbutyric acid
L-α-Hydroxyisovaleric acid
L-2-Hydroxyisovaleric acid
(S)-2-Hydroxyisovaleric acid
(S)-α-Hydroxyisovaleric acid
(+)-2-Hydroxy-3-methylbutyric acid
(S)-2-Hydroxy-3-methylbutanoic acid
(+)-α-Hydroxyisovaleric acid
(S)-2-Hydroxy-3-methylbutyric acid
(+)-2-Hydroxyisovaleric acid
(S)-(+)-2-Hydroxyisovaleric acid
(S)-(+)-2-Hydroxy-3-methylbutanoic acid
(2S)-2-Hydroxy-3-methylbutanoic acid
(S)-(+)-2-Hydroxy-3-methylbutyric acid
L-2-Hydroxy-3-methylbutanoic acid
Identifiers:
SMILES:
CC(C)[C@H](O)C(=O)O
InChI:
InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1
Key Properties
Melting Point
71-72 °C @ Solvent: Benzene
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 | 118.13 g/mol | CAS Common Chemistry |
| 118.13199999999998 g/mol | RDKit | |
| 118.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NGEWQZIDQIYUNV-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 71-72 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | (S)-2-Hydroxy-3-methylbutanoic acid | 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 | 57.53 Ų | RDKit |
| LogP | 0.08789999999999998 | RDKit |
| Molar Refractivity | 28.480599999999985 | RDKit |
