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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 Mass:
87.12 g/mol
Names and Synonyms:
Isobutyramide
Propanamide, 2-methyl-
Isobutyramide
2-Methylpropanamide
Isobutyrimidic acid
Isopropylformamide
Isobutanamide
2-Methylpropionamide
VX 366
NSC 8423
Identifiers:
SMILES:
CC(C)C(=N)O
InChI:
InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
Key Properties
Boiling Point
218 °C
CAS Common Chemistry
Melting Point
128 °C
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 | 87.12 g/mol | CAS Common Chemistry |
| 87.12199999999999 g/mol | RDKit | |
| 87.068413908 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutyramide | CAS Common Chemistry |
| Boiling Point | 218 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=WFKAJVHLWXSISD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | Isobutyramide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 1.17767 | RDKit |
| Molar Refractivity | 25.193499999999993 | RDKit |
