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Molecule
(±)-2-Hydroxy-2-Methylbutyric Acid
CAS: 3739-30-8 · C5H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3739-30-8
- Molecular Formula
- C5H10O3
- Molecular Mass
- 118.13 g/mol
Identifiers
CAS Registry Number
3739-30-8
SMILES
CCC(C)(O)C(=O)O
InChI Key
MBIQENSCDNJOIY-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
Names and Synonyms
- (±)-2-Hydroxy-2-Methylbutyric Acid Common Name
- Butanoic acid, 2-hydroxy-2-methyl- Synonym
- Butyric acid, 2-hydroxy-2-methyl- Synonym
- Butyric acid, α-hydroxy-α-methyl- Synonym
- 2-Hydroxy-2-methylbutanoic acid Synonym
- α-Hydroxy-α-methylbutyric acid Synonym
- 2-Hydroxy-2-methylbutyric acid Synonym
- 2-Methyl-2-hydroxybutyric acid Synonym
- (±)-α-Hydroxy-α-methylbutyric acid Synonym
- (±)-2-Hydroxy-2-methylbutyric acid Synonym
- (±)-2-Hydroxy-2-methylbutanoic acid Synonym
- NSC 9458 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.13 g/mol | CAS Common Chemistry |
| 118.13199999999996 g/mol | RDKit | |
| 118.132 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=MBIQENSCDNJOIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74 °C | CAS Common Chemistry |
| Name | (±)-2-Hydroxy-2-methylbutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.23199999999999998 | RDKit |
| 0.232 | RDKit | |
| Molar Refractivity | 28.550599999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 118.06299418 g/mol | RDKit |
| Boiling Point | 133-134 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
