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Molecule
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 Mass
- 118.13 g/mol
Identifiers
CAS Registry Number
4835-90-9
SMILES
CC(C)(CO)C(=O)O
InChI Key
RDFQSFOGKVZWKF-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O3/c1-5(2,3-6)4(7)8/h6H,3H2,1-2H3,(H,7,8)
Names and Synonyms
- Hydroxypivalic Acid Synonym
- Propanoic acid, 3-hydroxy-2,2-dimethyl- Synonym
- Hydracrylic acid, 2,2-dimethyl- Synonym
- 3-Hydroxy-2,2-dimethylpropanoic acid Synonym
- α,α-Dimethyl-β-hydroxypropionic acid Synonym
- Hydroxypivalic acid Synonym
- Oxypivalic acid Synonym
- 2,2-Dimethylhydracrylic acid Synonym
- 3-Hydroxy-2,2-dimethylpropionic acid Synonym
- 2,2-Dimethyl-3-hydroxypropanoic acid Synonym
- 2,2-Dimethyl-3-hydroxypropionic acid Synonym
- NSC 115936 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.13 g/mol | CAS Common Chemistry |
| 118.13199999999998 g/mol | RDKit | |
| 118.132 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C)(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O3/c1-5(2,3-6)4(7)8/h6H,3H2,1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=RDFQSFOGKVZWKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124-125 °C | CAS Common Chemistry |
| Name | Hydroxypivalic 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 | 0.08950000000000002 | RDKit |
| 0.0895 | RDKit | |
| Molar Refractivity | 28.502599999999987 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 | 113-119 °C @ 5 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
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MW = 118.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O3.
