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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 Mass:
86.13 g/mol
Names and Synonyms:
Pivaldehyde
Propanal, 2,2-dimethyl-
Pivalaldehyde
Pivaldehyde
2,2-Dimethylpropanal
Trimethylacetaldehyde
Neopentanal
Pivalic aldehyde
2,2-Dimethylpropionaldehyde
α,α-Dimethylpropionaldehyde
α,α-Dimethylpropanal
tert-Valeraldehyde
Neopentaldehyde
tert-Butylformaldehyde
2,2-Dimethylpropanaldehyde
tert-Pentanal
NSC 22043
tert-Butyraldehyde
2,2′-Dimethylpropanal
Identifiers:
SMILES:
CC(C)(C)C=O
InChI:
InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3
Key Properties
Boiling Point
77.5 °C
CAS Common Chemistry
Melting Point
6 °C
CAS Common Chemistry
Density
0.77 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.13 g/mol | CAS Common Chemistry |
| 86.13399999999999 g/mol | RDKit | |
| 86.07316494 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.771 g/cm3 @ Temp: 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 | RDKit |
