Back to Search
Molecule
Methyl 3-Hydroxy-2,2-Dimethylpropanoate
CAS: 14002-80-3 · C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14002-80-3
- Molecular Formula
- C6H12O3
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
14002-80-3
SMILES
COC(=O)C(C)(C)CO
InChI Key
KJRFTNVYOAGTHK-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O3/c1-6(2,4-7)5(8)9-3/h7H,4H2,1-3H3
Names and Synonyms
- Methyl 3-Hydroxy-2,2-Dimethylpropanoate Systematic Name
- Propanoic acid, 3-hydroxy-2,2-dimethyl-, methyl ester Synonym
- Methyl 3-hydroxy-2,2-dimethylpropanoate Synonym
- Methyl hydroxypivalate Synonym
- 2-Methoxycarbonyl-2-methylpropan-1-ol Synonym
- Methyl 2,2-dimethyl-3-hydroxypropionate Synonym
- Hydroxypivalic acid methyl ester Synonym
- 2,2-Dimethyl-3-hydroxypropanoic acid methyl ester Synonym
- Methyl 3-hydroxy-2,2-dimethylpropionate Synonym
- 3-Hydroxy-2,2-dimethylpropionic acid methyl ester Synonym
- Methyl 2,2-dimethyl-3-hydroxypropanoate Synonym
- 3-Hydroxy-2,2-dimethylpropanoic acid methyl ester Synonym
- Hydracrylic acid, 2,2-dimethyl-, methyl ester Synonym
- Methyl β-hydroxypivalate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.15900000000002 g/mol | RDKit | |
| 132.159 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(C)(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-6(2,4-7)5(8)9-3/h7H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KJRFTNVYOAGTHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-hydroxy-2,2-dimethylpropanoate | 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 | 0.1778999999999999 | RDKit |
| 0.1779 | RDKit | |
| Molar Refractivity | 32.88279999999998 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 |
| Boiling Point | 65 °C @ 10 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 132.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O3.
