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N-Methylpropionamide
CAS: 1187-58-2 | C4H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1187-58-2
Molecular Formula:
C4H9NO
Molecular Weight:
87.122 g/mol
Names and Synonyms:
N-Methylpropionamide
Synonym
Propanamide, N-methyl-
Synonym
Propionamide, N-methyl-
Synonym
N-Methylpropanamide
Synonym
N-Methylpropionamide
Synonym
N-Methylpropionic acid amide
Synonym
NSC 54114
Synonym
Identifiers:
SMILES:
CCC(O)=NC
InChI:
InChI=1S/C4H9NO/c1-3-4(6)5-2/h3H2,1-2H3,(H,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 | 87.122 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 | 1 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 | 32.59 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9827 | RDKit |
| molecular_mass | 87.12 g/mol | Legacy Database |
| cas-boiling-point | 148 °C None | Legacy Database |
| cas-canonical-smile | O=C(NC)CC None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO/c1-3-4(6)5-2/h3H2,1-2H3,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=QJQAMHYHNCADNR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -30.9 °C None | Legacy Database |
| cas-name | N-Methylpropionamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.27879999999999 | RDKit |