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Molecule
Ethyl 2-Hydroxyisobutyrate
CAS: 80-55-7 · C6H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-55-7
- Molecular Formula
- C6H12O3
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
80-55-7
SMILES
CCOC(=O)C(C)(C)O
InChI Key
GFUIDHWFLMPAGY-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O3/c1-4-9-5(7)6(2,3)8/h8H,4H2,1-3H3
Names and Synonyms
- Ethyl 2-Hydroxyisobutyrate Common Name
- Propanoic acid, 2-hydroxy-2-methyl-, ethyl ester Synonym
- Lactic acid, 2-methyl-, ethyl ester Synonym
- Ethyl α-hydroxyisobutyrate Synonym
- Ethyl 2-methyllactate Synonym
- Ethyl 2-hydroxy-2-methylpropionate Synonym
- Ethyl 2-hydroxyisobutyrate Synonym
- Ethyl 2-methyl-2-hydroxypropanoate Synonym
- 2-Hydroxy-2-methylpropanoic acid ethyl ester Synonym
- NSC 4667 Synonym
- Ethyl 2-hydroxy-2-methylpropanoate Synonym
- 2-Hydroxy-2-methylpropionic acid ethyl ester Synonym
- 2-Hydroxyisobutyric acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| Boiling Point | 150 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-4-9-5(7)6(2,3)8/h8H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GFUIDHWFLMPAGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | Ethyl 2-hydroxyisobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.32039999999999996 | RDKit |
| 0.3204 | RDKit | |
| Molar Refractivity | 32.930799999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 132.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 132.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O3.
