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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 Weight:
132.15900000000002 g/mol
Names and Synonyms:
Methyl 3-Hydroxy-2,2-Dimethylpropanoate
Methyl β-hydroxypivalate
Hydracrylic acid, 2,2-dimethyl-, methyl ester
3-Hydroxy-2,2-dimethylpropanoic acid methyl ester
Methyl 2,2-dimethyl-3-hydroxypropanoate
3-Hydroxy-2,2-dimethylpropionic acid methyl ester
Methyl 3-hydroxy-2,2-dimethylpropionate
2,2-Dimethyl-3-hydroxypropanoic acid methyl ester
Hydroxypivalic acid methyl ester
Methyl 2,2-dimethyl-3-hydroxypropionate
2-Methoxycarbonyl-2-methylpropan-1-ol
Methyl hydroxypivalate
Methyl 3-hydroxy-2,2-dimethylpropanoate
Propanoic acid, 3-hydroxy-2,2-dimethyl-, methyl ester
Identifiers:
SMILES:
COC(=O)C(C)(C)CO
InChI:
InChI=1S/C6H12O3/c1-6(2,4-7)5(8)9-3/h7H,4H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 132.16 g/mol | Legacy Database |
| cas-boiling-point | 65 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)C(C)(C)CO None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O3/c1-6(2,4-7)5(8)9-3/h7H,4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KJRFTNVYOAGTHK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl 3-hydroxy-2,2-dimethylpropanoate None | Legacy Database |
| LogP | 0.1778999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.15900000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.88279999999998 | RDKit |
