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(±)-2-Hydroxy-2-Methylbutyric Acid
CAS: 3739-30-8 | C5H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3739-30-8
Molecular Formula:
C5H10O3
Molecular Weight:
118.13199999999996 g/mol
Names and Synonyms:
(±)-2-Hydroxy-2-Methylbutyric Acid
NSC 9458
(±)-2-Hydroxy-2-methylbutanoic acid
(±)-2-Hydroxy-2-methylbutyric acid
(±)-α-Hydroxy-α-methylbutyric acid
2-Methyl-2-hydroxybutyric acid
2-Hydroxy-2-methylbutyric acid
α-Hydroxy-α-methylbutyric acid
2-Hydroxy-2-methylbutanoic acid
Butyric acid, α-hydroxy-α-methyl-
Butyric acid, 2-hydroxy-2-methyl-
Butanoic acid, 2-hydroxy-2-methyl-
Identifiers:
SMILES:
CCC(C)(O)C(=O)O
InChI:
InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 118.13 g/mol | Legacy Database |
| cas-boiling-point | 133-134 °C @ Press: 16 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C(O)(C)CC None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=MBIQENSCDNJOIY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 74 °C None | Legacy Database |
| cas-name | (±)-2-Hydroxy-2-methylbutyric acid None | Legacy Database |
| LogP | 0.23199999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.13199999999996 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.550599999999985 | RDKit |
