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Cyclohexylurea
CAS: 698-90-8 | C7H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
698-90-8
Molecular Formula:
C7H14N2O
Molecular Mass:
142.20 g/mol
Names and Synonyms:
Cyclohexylurea
Urea, N-cyclohexyl-
Urea, cyclohexyl-
N-Cyclohexylurea
Cyclohexylurea
1-Cyclohexylurea
Monocyclohexyl urea
NSC 23790
NSC 27454
Identifiers:
SMILES:
N=C(O)NC1CCCCC1
InChI:
InChI=1S/C7H14N2O/c8-7(10)9-6-4-2-1-3-5-6/h6H,1-5H2,(H3,8,9,10)
Key Properties
Melting Point
184 °C @ Solvent: Ethanol
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 | 142.20 g/mol | CAS Common Chemistry |
| 142.20199999999997 g/mol | RDKit | |
| 142.110613068 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2O/c8-7(10)9-6-4-2-1-3-5-6/h6H,1-5H2,(H3,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WUESWDIHTKHGQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Cyclohexylurea | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | 1.40147 | RDKit |
| Molar Refractivity | 40.36420000000001 | RDKit |
