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Molecule
Methyl 2-Hydroxyisobutyrate
CAS: 2110-78-3 · C5H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2110-78-3
- Molecular Formula
- C5H10O3
- Molecular Mass
- 118.13 g/mol
Identifiers
CAS Registry Number
2110-78-3
SMILES
COC(=O)C(C)(C)O
InChI Key
XYVQFUJDGOBPQI-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O3/c1-5(2,7)4(6)8-3/h7H,1-3H3
Names and Synonyms
- Methyl 2-Hydroxyisobutyrate Synonym
- Propanoic acid, 2-hydroxy-2-methyl-, methyl ester Synonym
- Lactic acid, 2-methyl-, methyl ester Synonym
- Methyl α-hydroxyisobutyrate Synonym
- Methyl 2-methyllactate Synonym
- Methyl 2-hydroxy-2-methylpropionate Synonym
- Methyl 2-hydroxyisobutyrate Synonym
- α-Hydroxyisobutyric acid methyl ester Synonym
- Methyl 2-methyl-2-hydroxypropionate Synonym
- Methyl 2-hydroxy-2-methylpropanoate Synonym
- 2-Hydroxyisobutyric acid methyl ester Synonym
- NSC 7305 Synonym
- NSC 9381 Synonym
- 2-Hydroxy-2-methylpropionic acid methyl ester Synonym
- Methyl 2-hydroxyisobutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.13 g/mol | CAS Common Chemistry |
| 118.13199999999999 g/mol | RDKit | |
| 118.132 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 |
| -0.0697 | RDKit | |
| Molar Refractivity | 28.313799999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 118.06299418 g/mol | RDKit |
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.
