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Molecule
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 Mass
- 104.10 g/mol
Identifiers
CAS Registry Number
594-61-6
SMILES
CC(C)(O)C(=O)O
InChI Key
BWLBGMIXKSTLSX-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
Names and Synonyms
- 2-Hydroxyisobutyric Acid Synonym
- Propanoic acid, 2-hydroxy-2-methyl- Synonym
- Lactic acid, 2-methyl- Synonym
- Isobutyric acid, α-hydroxy- Synonym
- 2-Hydroxy-2-methylpropanoic acid Synonym
- α-Hydroxyisobutyric acid Synonym
- 2-Hydroxyisobutyric acid Synonym
- 2-Hydroxy-2-methylpropionic acid Synonym
- 2-Methyllactic acid Synonym
- Hydroxydimethylacetic acid Synonym
- Acetonic acid Synonym
- α-Hydroxyisobutanoic acid Synonym
- α-Hydroxy-α-methylpropanoic acid Synonym
- α-HIB Synonym
- NSC 402158 Synonym
- NSC 4505 Synonym
- 2,2-Dimethylglycolic acid Synonym
- Alpha-hydroxyisobutanoic acid Synonym
- 2-Hydroxyisobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.10 g/mol | CAS Common Chemistry |
| 104.10499999999999 g/mol | RDKit | |
| 104.105 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Hydroxyisobutyric_acid | CAS Common Chemistry |
| Boiling Point | 212 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=BWLBGMIXKSTLSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82.5 °C | CAS Common Chemistry |
| Name | 2-Hydroxyisobutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.15810000000000002 | RDKit |
| -0.1581 | RDKit | |
| Molar Refractivity | 23.933599999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 104.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 104.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O3.
