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(±)-2-Hydroxyisovaleric Acid
CAS: 4026-18-0 | C5H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4026-18-0
Molecular Formula:
C5H10O3
Molecular Weight:
118.13199999999998 g/mol
Names and Synonyms:
(±)-2-Hydroxyisovaleric Acid
Butanoic acid, 2-hydroxy-3-methyl-
Butyric acid, 2-hydroxy-3-methyl-
2-Hydroxy-3-methylbutanoic acid
α-Hydroxyisovaleric acid
2-Oxyisovaleric acid
2-Hydroxyisovaleric acid
2-Hydroxy-3-methylbutyric acid
3-Methyl-2-hydroxybutyric acid
(±)-α-Hydroxyisovaleric acid
DL-α-Hydroxyisovaleric acid
DL-2-Hydroxy-3-methylbutanoic acid
(±)-2-Hydroxyisopentanoic acid
DL-2-Hydroxyisovaleric acid
(±)-2-Hydroxyisovaleric acid
(±)-2-Hydroxy-3-methylbutyric acid
dl-2-Hydroxyisovaleric acid
NSC 227884
α-Hydroxyl-3-methylbutyric acid
Identifiers:
SMILES:
CC(C)C(O)C(=O)O
InChI:
InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.13199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.06299418 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 | 57.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.08789999999999998 | RDKit |
| molecular_mass | 118.13 g/mol | Legacy Database |
| cas-boiling-point | 120-125 °C @ Press: 17 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C(O)C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=NGEWQZIDQIYUNV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 57 °C None | Legacy Database |
| cas-name | (±)-2-Hydroxyisovaleric acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.480599999999985 | RDKit |
