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Molecule
N,N-Diethylacetamide
CAS: 685-91-6 · C6H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 685-91-6
- Molecular Formula
- C6H13NO
- Molecular Mass
- 115.18 g/mol
Identifiers
CAS Registry Number
685-91-6
SMILES
CCN(CC)C(C)=O
InChI Key
AJFDBNQQDYLMJN-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO/c1-4-7(5-2)6(3)8/h4-5H2,1-3H3
Names and Synonyms
- N,N-Diethylacetamide Systematic Name
- Acetamide, N,N-diethyl- Synonym
- N,N-Diethylacetamide Synonym
- N,N-Diethylethanamide Synonym
- DEA Synonym
- NSC 101 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.18 g/mol | CAS Common Chemistry |
| 115.17599999999999 g/mol | RDKit | |
| 115.176 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9130 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Boiling Point | 185.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N(CC)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO/c1-4-7(5-2)6(3)8/h4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AJFDBNQQDYLMJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <20 °C | CAS Common Chemistry |
| Name | N,N-Diethylacetamide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 0.8747 | RDKit |
| Molar Refractivity | 33.60199999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 115.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 115.18 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13NO.
