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Molecule
(S)-2-Hydroxy-3-Methylbutanoic Acid
CAS: 17407-55-5 · C5H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17407-55-5
- Molecular Formula
- C5H10O3
- Molecular Mass
- 118.13 g/mol
Identifiers
CAS Registry Number
17407-55-5
SMILES
CC(C)[C@H](O)C(=O)O
InChI Key
NGEWQZIDQIYUNV-BYPYZUCNSA-N
InChI
InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1
Names and Synonyms
- (S)-2-Hydroxy-3-Methylbutanoic Acid Synonym
- Butanoic acid, 2-hydroxy-3-methyl-, (2S)- Synonym
- Butanoic acid, 2-hydroxy-3-methyl-, (S)- Synonym
- Butyric acid, 2-hydroxy-3-methyl-, (L)- Synonym
- (2S)-2-Hydroxy-3-methylbutanoic acid Synonym
- L-2-Hydroxy-3-methylbutyric acid Synonym
- L-α-Hydroxyisovaleric acid Synonym
- L-2-Hydroxyisovaleric acid Synonym
- (S)-2-Hydroxyisovaleric acid Synonym
- (S)-α-Hydroxyisovaleric acid Synonym
- (+)-2-Hydroxy-3-methylbutyric acid Synonym
- (S)-2-Hydroxy-3-methylbutanoic acid Synonym
- (+)-α-Hydroxyisovaleric acid Synonym
- (S)-2-Hydroxy-3-methylbutyric acid Synonym
- (+)-2-Hydroxyisovaleric acid Synonym
- (S)-(+)-2-Hydroxyisovaleric acid Synonym
- (S)-(+)-2-Hydroxy-3-methylbutanoic acid Synonym
- (2S)-2-Hydroxy-3-methylbutanoic acid Synonym
- (S)-(+)-2-Hydroxy-3-methylbutyric acid Synonym
- L-2-Hydroxy-3-methylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.13 g/mol | CAS Common Chemistry |
| 118.13199999999998 g/mol | RDKit | |
| 118.132 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 |
| 0.0879 | RDKit | |
| Molar Refractivity | 28.480599999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 118.06299418 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.
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MW = 118.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O3.
