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Molecule
(±)-2-Hydroxyisovaleric Acid
CAS: 4026-18-0 · C5H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4026-18-0
- Molecular Formula
- C5H10O3
- Molecular Mass
- 118.13 g/mol
Identifiers
CAS Registry Number
4026-18-0
SMILES
CC(C)C(O)C(=O)O
InChI Key
NGEWQZIDQIYUNV-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
Names and Synonyms
- (±)-2-Hydroxyisovaleric Acid Synonym
- Butanoic acid, 2-hydroxy-3-methyl- Synonym
- Butyric acid, 2-hydroxy-3-methyl- Synonym
- 2-Hydroxy-3-methylbutanoic acid Synonym
- α-Hydroxyisovaleric acid Synonym
- 2-Oxyisovaleric acid Synonym
- 2-Hydroxyisovaleric acid Synonym
- 2-Hydroxy-3-methylbutyric acid Synonym
- 3-Methyl-2-hydroxybutyric acid Synonym
- (±)-α-Hydroxyisovaleric acid Synonym
- DL-α-Hydroxyisovaleric acid Synonym
- DL-2-Hydroxy-3-methylbutanoic acid Synonym
- (±)-2-Hydroxyisopentanoic acid Synonym
- DL-2-Hydroxyisovaleric acid Synonym
- (±)-2-Hydroxyisovaleric acid Synonym
- (±)-2-Hydroxy-3-methylbutyric acid Synonym
- dl-2-Hydroxyisovaleric acid Synonym
- NSC 227884 Synonym
- α-Hydroxyl-3-methylbutyric 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) | CAS Common Chemistry |
| InChI Key | InChIKey=NGEWQZIDQIYUNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | (±)-2-Hydroxyisovaleric 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 |
| Boiling Point | 120-125 °C @ 17 Torr | CAS Common Chemistry |
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 = 118.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O3.
