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1,1′-Hexylidenebis[Benzene]
CAS: 1530-04-7 | C18H22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1530-04-7
Molecular Formula:
C18H22
Molecular Mass:
238.37 g/mol
Names and Synonyms:
1,1′-Hexylidenebis[Benzene]
Benzene, 1,1′-hexylidenebis-
Hexane, 1,1-diphenyl-
1,1′-Hexylidenebis[benzene]
1,1-Diphenylhexane
1-Phenylhexylbenzene
Identifiers:
SMILES:
CCCCCC(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C18H22/c1-2-3-6-15-18(16-11-7-4-8-12-16)17-13-9-5-10-14-17/h4-5,7-14,18H,2-3,6,15H2,1H3
Key Properties
Boiling Point
321.03 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-11.76 °C
CAS Common Chemistry
Density
0.96 g/cm³
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 | 238.37 g/mol | CAS Common Chemistry |
| 238.37400000000002 g/mol | RDKit | |
| 238.172150704 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.95639 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 321.03 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C(C=2C=CC=CC2)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H22/c1-2-3-6-15-18(16-11-7-4-8-12-16)17-13-9-5-10-14-17/h4-5,7-14,18H,2-3,6,15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BXINIXQKBCSKKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -11.76 °C | CAS Common Chemistry |
| Name | 1,1′-Hexylidenebis[benzene] | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.398800000000005 | RDKit |
| Molar Refractivity | 78.86900000000006 | RDKit |
