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Molecule
Pivaldehyde
CAS: 630-19-3 · C5H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 630-19-3
- Molecular Formula
- C5H10O
- Molecular Mass
- 86.13 g/mol
Identifiers
CAS Registry Number
630-19-3
SMILES
CC(C)(C)C=O
InChI Key
FJJYHTVHBVXEEQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3
Names and Synonyms
- Pivaldehyde Common Name
- Propanal, 2,2-dimethyl- Synonym
- Pivalaldehyde Synonym
- Pivaldehyde Synonym
- 2,2-Dimethylpropanal Synonym
- Trimethylacetaldehyde Synonym
- Neopentanal Synonym
- Pivalic aldehyde Synonym
- 2,2-Dimethylpropionaldehyde Synonym
- α,α-Dimethylpropionaldehyde Synonym
- α,α-Dimethylpropanal Synonym
- tert-Valeraldehyde Synonym
- Neopentaldehyde Synonym
- tert-Butylformaldehyde Synonym
- 2,2-Dimethylpropanaldehyde Synonym
- tert-Pentanal Synonym
- NSC 22043 Synonym
- tert-Butyraldehyde Synonym
- 2,2′-Dimethylpropanal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.13 g/mol | CAS Common Chemistry |
| 86.13399999999999 g/mol | RDKit | |
| 86.134 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.771 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pivaldehyde | CAS Common Chemistry |
| Boiling Point | 77.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FJJYHTVHBVXEEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 6 °C | CAS Common Chemistry |
| Name | Pivalaldehyde | CAS Common Chemistry |
| Pivaldehyde | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.2314 | RDKit |
| Molar Refractivity | 25.518999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 86.07316494 g/mol | RDKit |
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 = 86.13 g/mol; density = 0.770 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O.
