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Molecule
Diethylpropionamide
CAS: 1114-51-8 · C7H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1114-51-8
- Molecular Formula
- C7H15NO
- Molecular Mass
- 129.20 g/mol
Identifiers
CAS Registry Number
1114-51-8
SMILES
CCC(=O)N(CC)CC
InChI Key
YKOQQFDCCBKROY-UHFFFAOYSA-N
InChI
InChI=1S/C7H15NO/c1-4-7(9)8(5-2)6-3/h4-6H2,1-3H3
Names and Synonyms
- Diethylpropionamide Common Name
- Propanamide, N,N-diethyl- Synonym
- Propionamide, N,N-diethyl- Synonym
- N,N-Diethylpropanamide Synonym
- N,N-Diethylpropionamide Synonym
- Diethylpropionamide Synonym
- NSC 105 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.20 g/mol | CAS Common Chemistry |
| 129.20299999999997 g/mol | RDKit | |
| 129.203 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8972 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 191 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N(CC)CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO/c1-4-7(9)8(5-2)6-3/h4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YKOQQFDCCBKROY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethylpropionamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.2648000000000001 | RDKit |
| 1.2648 | RDKit | |
| Molar Refractivity | 38.219 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 129.1153641 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 129.20 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15NO.
