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Isobutyraldehyde
CAS: 78-84-2 | C4H8O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
78-84-2
Molecular Formula:
C4H8O
Molecular Weight:
72.107 g/mol
Names and Synonyms:
Isobutyraldehyde
Common Name
Isobutyroaldehyde
Synonym
2-Propanecarboxaldehyde
Synonym
NSC 6739
Synonym
Isopropylcarboxaldehyde
Synonym
Dimethylacetaldehyde
Synonym
2-Formylpropane
Synonym
Isobutyral
Synonym
2-Methyl-1-propanal
Synonym
α-Methylpropionaldehyde
Synonym
iso-Butyraldehyde
Synonym
Isopropylformaldehyde
Synonym
Isobutyryl aldehyde
Synonym
2-Methylpropionaldehyde
Synonym
Isobutyric aldehyde
Synonym
Isobutanal
Synonym
2-Methylpropanal
Synonym
Isobutyraldehyde
Synonym
Propanal, 2-methyl-
Synonym
Identifiers:
SMILES:
CC(C)C=O
InChI:
InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Failed to fetch
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 | 72.11 g/mol | Legacy Database |
| density | 0.79 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isobutyraldehyde None | Legacy Database |
| cas-boiling-point | 64 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=CC(C)C None | Legacy Database |
| cas-density | 0.7938 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AMIMRNSIRUDHCM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -65.9 °C None | Legacy Database |
| cas-name | Isobutyraldehyde None | Legacy Database |
| wikipedia-name | Isobutyraldehyde None | Legacy Database |
| LogP | 0.8412999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 72.107 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 72.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 20.901999999999994 | RDKit |