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Hydroxypivalic Acid
CAS: 4835-90-9 | C5H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4835-90-9
Molecular Formula:
C5H10O3
Molecular Weight:
118.13199999999998 g/mol
Names and Synonyms:
Hydroxypivalic Acid
Propanoic acid, 3-hydroxy-2,2-dimethyl-
Hydracrylic acid, 2,2-dimethyl-
3-Hydroxy-2,2-dimethylpropanoic acid
α,α-Dimethyl-β-hydroxypropionic acid
Hydroxypivalic acid
Oxypivalic acid
2,2-Dimethylhydracrylic acid
3-Hydroxy-2,2-dimethylpropionic acid
2,2-Dimethyl-3-hydroxypropanoic acid
2,2-Dimethyl-3-hydroxypropionic acid
NSC 115936
Identifiers:
SMILES:
CC(C)(CO)C(=O)O
InChI:
InChI=1S/C5H10O3/c1-5(2,3-6)4(7)8/h6H,3H2,1-2H3,(H,7,8)
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 | 118.13 g/mol | Legacy Database |
| cas-boiling-point | 113-119 °C @ Press: 5 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C(C)(C)CO None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O3/c1-5(2,3-6)4(7)8/h6H,3H2,1-2H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=RDFQSFOGKVZWKF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 124-125 °C None | Legacy Database |
| cas-name | Hydroxypivalic acid None | Legacy Database |
| LogP | 0.08950000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.13199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 57.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.502599999999987 | RDKit |
