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Methyl 2-Hydroxyisobutyrate
CAS: 2110-78-3 | C5H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2110-78-3
Molecular Formula:
C5H10O3
Molecular Mass:
118.13 g/mol
Names and Synonyms:
Methyl 2-Hydroxyisobutyrate
Propanoic acid, 2-hydroxy-2-methyl-, methyl ester
Lactic acid, 2-methyl-, methyl ester
Methyl α-hydroxyisobutyrate
Methyl 2-methyllactate
Methyl 2-hydroxy-2-methylpropionate
Methyl 2-hydroxyisobutyrate
α-Hydroxyisobutyric acid methyl ester
Methyl 2-methyl-2-hydroxypropionate
Methyl 2-hydroxy-2-methylpropanoate
2-Hydroxyisobutyric acid methyl ester
NSC 7305
NSC 9381
2-Hydroxy-2-methylpropionic acid methyl ester
Methyl 2-hydroxyisobutanoate
Identifiers:
SMILES:
COC(=O)C(C)(C)O
InChI:
InChI=1S/C5H10O3/c1-5(2,7)4(6)8-3/h7H,1-3H3
Key Properties
Boiling Point
137 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.13 g/mol | CAS Common Chemistry |
| 118.13199999999999 g/mol | RDKit | |
| 118.06299418 g/mol | RDKit | |
| Boiling Point | 137 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O3/c1-5(2,7)4(6)8-3/h7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XYVQFUJDGOBPQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-hydroxyisobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | -0.06970000000000015 | RDKit |
| Molar Refractivity | 28.313799999999986 | RDKit |
