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Molecule
Dicyclohexylurea
CAS: 2387-23-7 · C13H24N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2387-23-7
- Molecular Formula
- C13H24N2O
- Molecular Mass
- 224.35 g/mol
Identifiers
CAS Registry Number
2387-23-7
SMILES
OC(=NC1CCCCC1)NC1CCCCC1
InChI Key
ADFXKUOMJKEIND-UHFFFAOYSA-N
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)
Names and Synonyms
- Dicyclohexylurea Common Name
- Urea, N,N′-dicyclohexyl- Synonym
- Urea, 1,3-dicyclohexyl- Synonym
- N,N′-Dicyclohexylurea Synonym
- 1,3-Dicyclohexylurea Synonym
- Dicyclohexylcarbodiamide Synonym
- NSC 17013 Synonym
- NSC 30023 Synonym
- DCU Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.35 g/mol | CAS Common Chemistry |
| 224.34799999999996 g/mol | RDKit | |
| 224.348 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 |
| 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 |
| 44.62 Ų | RDKit | |
| LogP | 3.155400000000002 | RDKit |
| 3.1554 | RDKit | |
| Molar Refractivity | 66.94550000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 224.188863388 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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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 = 224.35 g/mol. Edit any field — others recompute live.
