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N,N′-Diethylurea
CAS: 623-76-7 | C5H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-76-7
Molecular Formula:
C5H12N2O
Molecular Mass:
116.16 g/mol
Names and Synonyms:
N,N′-Diethylurea
Urea, N,N′-diethyl-
Urea, 1,3-diethyl-
N,N′-Diethylurea
1,3-Diethylurea
sym-Diethylurea
NSC 429
Identifiers:
SMILES:
CCN=C(O)NCC
InChI:
InChI=1S/C5H12N2O/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)
Key Properties
Boiling Point
263 °C
CAS Common Chemistry
Melting Point
112.5 °C
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 | 116.16 g/mol | CAS Common Chemistry |
| 116.16399999999999 g/mol | RDKit | |
| 116.094963004 g/mol | RDKit | |
| Boiling Point | 263 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NCC)NCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2O/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ZWAVGZYKJNOTPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112.5 °C | CAS Common Chemistry |
| Name | N,N′-Diethylurea | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| LogP | 0.5297999999999998 | RDKit |
| Molar Refractivity | 34.281499999999994 | RDKit |
