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1,4-Dicyclohexylbenzene
CAS: 1087-02-1 | C18H26
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1087-02-1
Molecular Formula:
C18H26
Molecular Mass:
242.41 g/mol
Names and Synonyms:
1,4-Dicyclohexylbenzene
Benzene, 1,4-dicyclohexyl-
Benzene, p-dicyclohexyl-
1,4-Dicyclohexylbenzene
p-Dicyclohexylbenzene
NSC 6353
Identifiers:
SMILES:
c1cc(C2CCCCC2)ccc1C1CCCCC1
InChI:
InChI=1S/C18H26/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h11-16H,1-10H2
Key Properties
Boiling Point
192-195 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
100 °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 | 242.41 g/mol | CAS Common Chemistry |
| 242.40599999999995 g/mol | RDKit | |
| 242.203450832 g/mol | RDKit | |
| Boiling Point | 192-195 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=CC1C2CCCCC2)C3CCCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H26/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h11-16H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QQFSIGWYINAJOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1,4-Dicyclohexylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.7820000000000045 | RDKit |
| Molar Refractivity | 78.09400000000005 | RDKit |
