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Molecule
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 Mass
- 72.11 g/mol
Identifiers
CAS Registry Number
78-84-2
SMILES
CC(C)C=O
InChI Key
AMIMRNSIRUDHCM-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
Names and Synonyms
- Isobutyraldehyde Common Name
- Propanal, 2-methyl- Synonym
- Isobutyraldehyde Synonym
- 2-Methylpropanal Synonym
- Isobutanal Synonym
- Isobutyric aldehyde Synonym
- 2-Methylpropionaldehyde Synonym
- Isobutyryl aldehyde Synonym
- Isopropylformaldehyde Synonym
- iso-Butyraldehyde Synonym
- α-Methylpropionaldehyde Synonym
- 2-Methyl-1-propanal Synonym
- Isobutyral Synonym
- 2-Formylpropane Synonym
- Dimethylacetaldehyde Synonym
- Isopropylcarboxaldehyde Synonym
- NSC 6739 Synonym
- 2-Propanecarboxaldehyde Synonym
- Isobutyroaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 72.11 g/mol | CAS Common Chemistry |
| 72.107 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.7938 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutyraldehyde | CAS Common Chemistry |
| Canonical SMILES | O=CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AMIMRNSIRUDHCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -65.9 °C | CAS Common Chemistry |
| Name | Isobutyraldehyde | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.8412999999999999 | RDKit |
| 0.8413 | RDKit | |
| Molar Refractivity | 20.901999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 72.057514876 g/mol | RDKit |
| Boiling Point | 64 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 72.11 g/mol; density = 0.790 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O.
