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Pivaldehyde
CAS: 630-19-3 | C5H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
630-19-3
Molecular Formula:
C5H10O
Molecular Weight:
86.13399999999999 g/mol
Names and Synonyms:
Pivaldehyde
Common Name
2,2′-Dimethylpropanal
Synonym
tert-Butyraldehyde
Synonym
NSC 22043
Synonym
tert-Pentanal
Synonym
2,2-Dimethylpropanaldehyde
Synonym
tert-Butylformaldehyde
Synonym
Neopentaldehyde
Synonym
tert-Valeraldehyde
Synonym
α,α-Dimethylpropanal
Synonym
α,α-Dimethylpropionaldehyde
Synonym
2,2-Dimethylpropionaldehyde
Synonym
Pivalic aldehyde
Synonym
Neopentanal
Synonym
Trimethylacetaldehyde
Synonym
2,2-Dimethylpropanal
Synonym
Pivaldehyde
Synonym
Pivalaldehyde
Synonym
Propanal, 2,2-dimethyl-
Synonym
Identifiers:
SMILES:
CC(C)(C)C=O
InChI:
InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3
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 | 86.13 g/mol | Legacy Database |
| density | 0.77 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pivaldehyde None | Legacy Database |
| cas-boiling-point | 77.5 °C None | Legacy Database |
| cas-canonical-smile | O=CC(C)(C)C None | Legacy Database |
| cas-density | 0.771 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FJJYHTVHBVXEEQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 6 °C None | Legacy Database |
| cas-name | Pivalaldehyde None | Legacy Database |
| wikipedia-name | Pivaldehyde None | Legacy Database |
| LogP | 1.2314 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 86.13399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.518999999999988 | RDKit |