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Molecule
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
Identifiers
CAS Registry Number
563-83-7
SMILES
CC(C)C(=N)O
InChI Key
WFKAJVHLWXSISD-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 87.12 g/mol | CAS Common Chemistry |
| 87.12199999999999 g/mol | RDKit | |
| 87.122 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 |
| 1.1777 | RDKit | |
| Molar Refractivity | 25.193499999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 87.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 87.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO.
