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Molecule
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
Identifiers
CAS Registry Number
2235-46-3
SMILES
CCN(CC)C(=O)CC(C)=O
InChI Key
NTMXFHGYWJIAAE-UHFFFAOYSA-N
InChI
InChI=1S/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h4-6H2,1-3H3
Names and Synonyms
- Diethylacetoacetamide Common Name
- Butanamide, N,N-diethyl-3-oxo- Synonym
- Acetoacetamide, N,N-diethyl- Synonym
- N,N-Diethyl-3-oxobutanamide Synonym
- N,N-Diethylacetoacetamide Synonym
- 1-(Diethylcarbamoyl)-2-propanone Synonym
- Diethylacetoacetamide Synonym
- N,N-Diethylacetylacetamide Synonym
- Promotor C Synonym
- N-Diethylacetoacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.21 g/mol | CAS Common Chemistry |
| 157.213 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.995 g/cm3 @ 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 |
| 37.15 Ų | chempirical lib | |
| LogP | 0.8338999999999999 | RDKit |
| 0.8339 | RDKit | |
| Molar Refractivity | 43.22600000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 157.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 157.21 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO2.
