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Isobutyramide
CAS: 563-83-7 | C4H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
563-83-7
Molecular Formula:
C4H9NO
Molecular Weight:
87.12199999999999 g/mol
Names and Synonyms:
Isobutyramide
Synonym
Propanamide, 2-methyl-
Synonym
Isobutyramide
Synonym
2-Methylpropanamide
Synonym
Isobutyrimidic acid
Synonym
Isopropylformamide
Synonym
Isobutanamide
Synonym
2-Methylpropionamide
Synonym
VX 366
Synonym
NSC 8423
Synonym
Identifiers:
SMILES:
CC(C)C(=N)O
InChI:
InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 87.12199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 87.068413908 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 | 2 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 | 44.08 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.17767 | RDKit |
| molecular_mass | 87.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isobutyramide None | Legacy Database |
| cas-boiling-point | 218 °C None | Legacy Database |
| cas-canonical-smile | O=C(N)C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=WFKAJVHLWXSISD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 128 °C None | Legacy Database |
| cas-name | Isobutyramide None | Legacy Database |
| wikipedia-name | Isobutyramide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.193499999999993 | RDKit |