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Diethylformamide
CAS: 617-84-5 | C5H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
617-84-5
Molecular Formula:
C5H11NO
Molecular Mass:
101.15 g/mol
Names and Synonyms:
Diethylformamide
Formamide, N,N-diethyl-
N,N-Diethylformamide
Diethylformamide
N-Formyldiethylamine
NSC 6242
Identifiers:
SMILES:
CCN(C=O)CC
InChI:
InChI=1S/C5H11NO/c1-3-6(4-2)5-7/h5H,3-4H2,1-2H3
Key Properties
Boiling Point
177.5 °C
CAS Common Chemistry
Melting Point
60-61 °C
CAS Common Chemistry
Density
0.91 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 | 101.15 g/mol | CAS Common Chemistry |
| 101.149 g/mol | RDKit | |
| 101.084063972 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9057 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 177.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=CN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO/c1-3-6(4-2)5-7/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SUAKHGWARZSWIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C | CAS Common Chemistry |
| Name | Diethylformamide | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 |
| LogP | 0.48460000000000003 | RDKit |
| Molar Refractivity | 28.984999999999985 | RDKit |
