Back to Search
Isobutyraldehyde
CAS: 78-84-2 | C4H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-84-2
Molecular Formula:
C4H8O
Molecular Mass:
72.11 g/mol
Names and Synonyms:
Isobutyraldehyde
Propanal, 2-methyl-
Isobutyraldehyde
2-Methylpropanal
Isobutanal
Isobutyric aldehyde
2-Methylpropionaldehyde
Isobutyryl aldehyde
Isopropylformaldehyde
iso-Butyraldehyde
α-Methylpropionaldehyde
2-Methyl-1-propanal
Isobutyral
2-Formylpropane
Dimethylacetaldehyde
Isopropylcarboxaldehyde
NSC 6739
2-Propanecarboxaldehyde
Isobutyroaldehyde
Identifiers:
SMILES:
CC(C)C=O
InChI:
InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
Key Properties
Boiling Point
64 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-65.9 °C
CAS Common Chemistry
Density
0.79 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 | 72.11 g/mol | CAS Common Chemistry |
| 72.107 g/mol | RDKit | |
| 72.057514876 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.7938 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutyraldehyde | CAS Common Chemistry |
| Boiling Point | 64 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 20.901999999999994 | RDKit |
