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N,N-Diethylurea
CAS: 634-95-7 | C5H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
634-95-7
Molecular Formula:
C5H12N2O
Molecular Weight:
116.16399999999999 g/mol
Names and Synonyms:
N,N-Diethylurea
NSC 165657
asym-Diethylurea
1,1-Diethylurea
N,N-Diethylurea
Urea, 1,1-diethyl-
Urea, N,N-diethyl-
Identifiers:
SMILES:
CCN(CC)C(=N)O
InChI:
InChI=1S/C5H12N2O/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 116.16 g/mol | Legacy Database |
| cas-boiling-point | 94-96 °C @ Press: 0.02 Torr None | Legacy Database |
| cas-inchi | InChI=1S/C5H12N2O/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8) None | Legacy Database |
| cas-inchi-key | InChIKey=TUMNHQRORINJKE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 75 °C None | Legacy Database |
| cas-name | N,N-Diethylurea None | Legacy Database |
| LogP | 0.82097 | RDKit |
| cas-canonical-smile | O=C(N)N(CC)CC None | Legacy Database |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 47.32000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.27649999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.16399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.094963004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
