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Molecule
N,N-Diethylurea
CAS: 634-95-7 · C5H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 634-95-7
- Molecular Formula
- C5H12N2O
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
634-95-7
SMILES
CCN(CC)C(=N)O
InChI Key
TUMNHQRORINJKE-UHFFFAOYSA-N
InChI
InChI=1S/C5H12N2O/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8)
Names and Synonyms
- N,N-Diethylurea Systematic Name
- Urea, N,N-diethyl- Synonym
- Urea, 1,1-diethyl- Synonym
- N,N-Diethylurea Synonym
- 1,1-Diethylurea Synonym
- asym-Diethylurea Synonym
- NSC 165657 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.16399999999999 g/mol | RDKit | |
| 116.164 g/mol | RDKit | |
| Canonical SMILES | O=C(N)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2O/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=TUMNHQRORINJKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °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 | 47.32000000000001 Ų | RDKit |
| 47.32 Ų | RDKit | |
| LogP | 0.82097 | RDKit |
| 0.821 | RDKit | |
| 0.89 | chempirical lib | |
| Molar Refractivity | 33.27649999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 116.094963004 g/mol | RDKit |
| Boiling Point | 94-96 °C @ 0.02 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 116.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12N2O.
