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4,4′-Bis(1,1-Dimethylethyl)-1,1′-Biphenyl
CAS: 1625-91-8 | C20H26
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1625-91-8
Molecular Formula:
C20H26
Molecular Mass:
266.43 g/mol
Names and Synonyms:
4,4′-Bis(1,1-Dimethylethyl)-1,1′-Biphenyl
1,1′-Biphenyl, 4,4′-bis(1,1-dimethylethyl)-
Biphenyl, 4,4′-di-tert-butyl-
4,4′-Bis(1,1-dimethylethyl)-1,1′-biphenyl
p,p′-Di-tert-butylbiphenyl
4,4′-Di-tert-butylbiphenyl
DBB
4,4′-Di-tert-butyl-1,1′-biphenyl
1-tert-Butyl-4-(4-tert-butylphenyl)benzene
Identifiers:
SMILES:
CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1
InChI:
InChI=1S/C20H26/c1-19(2,3)17-11-7-15(8-12-17)16-9-13-18(14-10-16)20(4,5)6/h7-14H,1-6H3
Key Properties
Boiling Point
326 °C
CAS Common Chemistry
Melting Point
122 °C
CAS Common Chemistry
Density
0.95 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 | 266.43 g/mol | CAS Common Chemistry |
| 266.428 g/mol | RDKit | |
| 266.203450832 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9502 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 326 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=CC1C=2C=CC(=CC2)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H26/c1-19(2,3)17-11-7-15(8-12-17)16-9-13-18(14-10-16)20(4,5)6/h7-14H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CDKCEZNPAYWORX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122 °C | CAS Common Chemistry |
| Name | 4,4′-Bis(1,1-dimethylethyl)-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.948600000000006 | RDKit |
| Molar Refractivity | 89.27800000000006 | RDKit |
