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Dicyclohexylurea
CAS: 2387-23-7 | C13H24N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2387-23-7
Molecular Formula:
C13H24N2O
Molecular Mass:
224.35 g/mol
Names and Synonyms:
Dicyclohexylurea
Urea, N,N′-dicyclohexyl-
Urea, 1,3-dicyclohexyl-
N,N′-Dicyclohexylurea
1,3-Dicyclohexylurea
Dicyclohexylcarbodiamide
NSC 17013
NSC 30023
DCU
Identifiers:
SMILES:
OC(=NC1CCCCC1)NC1CCCCC1
InChI:
InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)
Key Properties
Melting Point
229-230 °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 | 224.35 g/mol | CAS Common Chemistry |
| 224.34799999999996 g/mol | RDKit | |
| 224.188863388 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dicyclohexylurea | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1CCCCC1)NC2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ADFXKUOMJKEIND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229-230 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N,N′-Dicyclohexylurea | CAS Common Chemistry |
| Dicyclohexylurea | CAS Common Chemistry | |
| Heavy Atom Count | 16 | 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 | 3.155400000000002 | RDKit |
| Molar Refractivity | 66.94550000000005 | RDKit |
