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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
Names and Synonyms:
N,N'-Dicyclohexylcarbodiimide
Cyclohexanamine, N,N′-methanetetraylbis-
Carbodiimide, dicyclohexyl-
N,N′-Methanetetraylbis[cyclohexanamine]
DCCD
1,3-Dicyclohexylcarbodiimide
N,N′-Dicyclohexylcarbodiimide
Dicyclohexylcarbodiimide
DCCI
DCC
Bis(cyclohexyl)carbodiimide
NSC 30022
NSC 53373
NSC 57182
Identifiers:
SMILES:
C(=NC1CCCCC1)=NC1CCCCC1
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
Key Properties
Boiling Point
154-156 °C
CAS Common Chemistry
Melting Point
34.5 °C
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 | 206.33 g/mol | CAS Common Chemistry |
| 206.33299999999997 g/mol | RDKit | |
| 206.17829870399999 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 |
| N,N'-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 |
| Molar Refractivity | 63.60900000000005 | RDKit |
