Back to Search
Diethylacetoacetamide
CAS: 2235-46-3 | C8H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2235-46-3
Molecular Formula:
C8H15NO2
Molecular Mass:
157.21 g/mol
Names and Synonyms:
Diethylacetoacetamide
Butanamide, N,N-diethyl-3-oxo-
Acetoacetamide, N,N-diethyl-
N,N-Diethyl-3-oxobutanamide
N,N-Diethylacetoacetamide
1-(Diethylcarbamoyl)-2-propanone
Diethylacetoacetamide
N,N-Diethylacetylacetamide
Promotor C
N-Diethylacetoacetamide
Identifiers:
SMILES:
CCN(CC)C(=O)CC(C)=O
InChI:
InChI=1S/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h4-6H2,1-3H3
Key Properties
Boiling Point
126-127 °C
CAS Common Chemistry
Density
1.00 g/cm³
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 | 157.21 g/mol | CAS Common Chemistry |
| 157.213 g/mol | RDKit | |
| 157.11027872 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.995 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 126-127 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N(CC)CC)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NTMXFHGYWJIAAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethylacetoacetamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 0.8338999999999999 | RDKit |
| Molar Refractivity | 43.22600000000002 | RDKit |
