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N-Methylacetoacetamide
CAS: 20306-75-6 | C5H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20306-75-6
Molecular Formula:
C5H9NO2
Molecular Weight:
115.13199999999999 g/mol
Names and Synonyms:
N-Methylacetoacetamide
Butanamide, N-methyl-3-oxo-
Acetoacetamide, N-methyl-
N-Methyl-3-oxobutanamide
2-Acetyl-N-methylacetamide
N-Methylacetoacetamide
Identifiers:
SMILES:
CN=C(O)CC(C)=O
InChI:
InChI=1S/C5H9NO2/c1-4(7)3-5(8)6-2/h3H2,1-2H3,(H,6,8)
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 |
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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 | 115.13199999999999 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 115.063328528 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 49.660000000000004 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 0.5518000000000001 | RDKit |
molecular_mass | 115.13 g/mol | Legacy Database |
cas-boiling-point | 170 °C @ Press: 18 Torr None | Legacy Database |
cas-canonical-smile | O=C(NC)CC(=O)C None | Legacy Database |
cas-inchi | InChI=1S/C5H9NO2/c1-4(7)3-5(8)6-2/h3H2,1-2H3,(H,6,8) None | Legacy Database |
cas-inchi-key | InChIKey=ATWLCPHWYPSRBQ-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 47 °C None | Legacy Database |
cas-name | N-Methylacetoacetamide None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 31.285799999999988 | RDKit |