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Molecule
N,N'-Dicyclohexylcarbodiimide
CAS: 538-75-0 · C13H22N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 538-75-0
- Molecular Formula
- C13H22N2
- Molecular Mass
- 206.33 g/mol
Identifiers
CAS Registry Number
538-75-0
SMILES
C(=NC1CCCCC1)=NC1CCCCC1
InChI Key
QOSSAOTZNIDXMA-UHFFFAOYSA-N
InChI
InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2
Names and Synonyms
- N,N'-Dicyclohexylcarbodiimide Synonym
- Cyclohexanamine, N,N′-methanetetraylbis- Synonym
- Carbodiimide, dicyclohexyl- Synonym
- N,N′-Methanetetraylbis[cyclohexanamine] Synonym
- DCCD Synonym
- 1,3-Dicyclohexylcarbodiimide Synonym
- N,N′-Dicyclohexylcarbodiimide Synonym
- Dicyclohexylcarbodiimide Synonym
- DCCI Synonym
- DCC Synonym
- Bis(cyclohexyl)carbodiimide Synonym
- NSC 30022 Synonym
- NSC 53373 Synonym
- NSC 57182 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.33 g/mol | CAS Common Chemistry |
| 206.33299999999997 g/mol | RDKit | |
| 206.333 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N,N%27-Dicyclohexylcarbodiimide | CAS Common Chemistry |
| Boiling Point | 154-156 °C | CAS Common Chemistry |
| Canonical SMILES | C(=NC1CCCCC1)=NC2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QOSSAOTZNIDXMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34.5 °C | CAS Common Chemistry |
| Name | Dicyclohexylcarbodiimide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.72 Ų | RDKit |
| LogP | 3.825700000000003 | RDKit |
| 3.8257 | RDKit | |
| 3.56 | chempirical lib | |
| Molar Refractivity | 63.60900000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 206.17829870399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 206.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H22N2.
