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Molecule
Hydroxypivaldehyde
CAS: 597-31-9 · C5H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 597-31-9
- Molecular Formula
- C5H10O2
- Molecular Mass
- 102.13 g/mol
Identifiers
CAS Registry Number
597-31-9
SMILES
CC(C)(C=O)CO
InChI Key
JJMOMMLADQPZNY-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3
Names and Synonyms
- Hydroxypivaldehyde Synonym
- Propanal, 3-hydroxy-2,2-dimethyl- Synonym
- Hydracrylaldehyde, 2,2-dimethyl- Synonym
- 3-Hydroxy-2,2-dimethylpropanal Synonym
- Pentaaldol Synonym
- 2,2-Dimethyl-3-hydroxypropanal Synonym
- α,α-Dimethyl-β-hydroxypropionaldehyde Synonym
- 2,2-Dimethyl-3-hydroxypropionaldehyde Synonym
- Hydroxypivalaldehyde Synonym
- 2-(Hydroxymethyl)-2-methylpropanal Synonym
- Hydroxypivaldehyde Synonym
- 3-Hydroxy-2,2-dimethylpropionaldehyde Synonym
- 3-Hydroxypivalaldehyde Synonym
- Pentaldol Synonym
- 2-(Hydroxymethyl)isobutyraldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.13 g/mol | CAS Common Chemistry |
| 102.133 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hydroxypivaldehyde | CAS Common Chemistry |
| Canonical SMILES | O=CC(C)(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JJMOMMLADQPZNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30-33 °C | CAS Common Chemistry |
| Name | Hydroxypivalaldehyde | CAS Common Chemistry |
| Hydroxypivaldehyde | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.20380000000000004 | RDKit |
| 0.2038 | RDKit | |
| Molar Refractivity | 26.930799999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 102.06807956 g/mol | RDKit |
| Boiling Point | 78-85 °C @ 4 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 = 102.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O2.
