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2-Hydroxyisobutyric Acid
CAS: 594-61-6 | C4H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
594-61-6
Molecular Formula:
C4H8O3
Molecular Weight:
104.10499999999999 g/mol
Names and Synonyms:
2-Hydroxyisobutyric Acid
Propanoic acid, 2-hydroxy-2-methyl-
Lactic acid, 2-methyl-
Isobutyric acid, α-hydroxy-
2-Hydroxy-2-methylpropanoic acid
α-Hydroxyisobutyric acid
2-Hydroxyisobutyric acid
2-Hydroxy-2-methylpropionic acid
2-Methyllactic acid
Hydroxydimethylacetic acid
Acetonic acid
α-Hydroxyisobutanoic acid
α-Hydroxy-α-methylpropanoic acid
α-HIB
NSC 402158
NSC 4505
2,2-Dimethylglycolic acid
Alpha-hydroxyisobutanoic acid
2-Hydroxyisobutanoic acid
Identifiers:
SMILES:
CC(C)(O)C(=O)O
InChI:
InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
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 | 104.10499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | -0.15810000000000002 | RDKit |
| molecular_mass | 104.10 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Hydroxyisobutyric_acid None | Legacy Database |
| cas-boiling-point | 212 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C(O)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=BWLBGMIXKSTLSX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 82.5 °C None | Legacy Database |
| cas-name | 2-Hydroxyisobutyric acid None | Legacy Database |
| wikipedia-name | 2-Hydroxyisobutyric acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.933599999999995 | RDKit |
