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Hydroxypivalyl Hydroxypivalate
CAS: 1115-20-4 | C10H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1115-20-4
Molecular Formula:
C10H20O4
Molecular Mass:
204.27 g/mol
Names and Synonyms:
Hydroxypivalyl Hydroxypivalate
Propanoic acid, 3-hydroxy-2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester
Hydracrylic acid, 2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester
1,3-Propanediol, 2,2-dimethyl-, mono(2,2-dimethylhydracrylate)
2,2-Dimethyl-3-hydroxypropyl α,α-dimethyl-β-hydroxypropionate
Hydroxyneopentyl hydroxypivalate
Hydroxypivalyl hydroxypivalate
Neopentyl glycol monohydroxypivalate
3-(Hydroxypivaloyloxy)-2,2-dimethylpropanol
3-Hydroxy-2,2-dimethylpropyl 2,2-dimethylhydracrylate
3-Hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropionate
2,2-Dimethyl-3-hydroxypropyl 2,2-dimethyl-3-hydroxypropionate
Hydroxypivalic acid neopentyl glycol ester
3-Hydroxy-2,2-dimethylpropyl hydroxypivalate
Ester Diol 204
2,2-Dimethyl-1,3-propanediol mono(hydroxypivalate)
Neopentyl glycol hydroxypivalate monoester
(3-Hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate
3-Hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropanoate
Identifiers:
SMILES:
CC(C)(CO)COC(=O)C(C)(C)CO
InChI:
InChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3
Key Properties
Boiling Point
130-135 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
124-128 °C (decomp) @ Solvent: Heptane, Acetone
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.26599999999996 g/mol | RDKit | |
| 204.13615912 g/mol | RDKit | |
| Boiling Point | 130-135 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(C)(C)CO)C(C)(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SZCWBURCISJFEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124-128 °C (decomp) @ Solvent: Heptane, Acetone | CAS Common Chemistry |
| Name | Hydroxypivalyl hydroxypivalate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 0.5665999999999998 | RDKit |
| Molar Refractivity | 52.692600000000034 | RDKit |
