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Molecule
N,N′-Diethylurea
CAS: 623-76-7 · C5H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-76-7
- Molecular Formula
- C5H12N2O
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
623-76-7
SMILES
CCN=C(O)NCC
InChI Key
ZWAVGZYKJNOTPX-UHFFFAOYSA-N
InChI
InChI=1S/C5H12N2O/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)
Names and Synonyms
- N,N′-Diethylurea Synonym
- Urea, N,N′-diethyl- Synonym
- Urea, 1,3-diethyl- Synonym
- N,N′-Diethylurea Synonym
- 1,3-Diethylurea Synonym
- sym-Diethylurea Synonym
- NSC 429 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 | |
| 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 |
| 44.62 Ų | RDKit | |
| LogP | 0.5297999999999998 | RDKit |
| 0.5298 | RDKit | |
| Molar Refractivity | 34.281499999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 116.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
