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Molecule
4-Ethyl-4′-(Trans-4-Propylcyclohexyl)-1,1′-Biphenyl
CAS: 84540-37-4 · C23H30
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84540-37-4
- Molecular Formula
- C23H30
- Molecular Mass
- 306.49 g/mol
Identifiers
CAS Registry Number
84540-37-4
SMILES
CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CC)cc3)cc2)CC1
InChI Key
DOALOUQODWWGEZ-XUTJKUGGNA-N
InChI
InChI=1/C23H30/c1-3-5-19-8-12-21(13-9-19)23-16-14-22(15-17-23)20-10-6-18(4-2)7-11-20/h6-7,10-11,14-17,19,21H,3-5,8-9,12-13H2,1-2H3/t19-,21-
Names and Synonyms
- 4-Ethyl-4′-(Trans-4-Propylcyclohexyl)-1,1′-Biphenyl Systematic Name
- 1,1′-Biphenyl, 4-ethyl-4′-(trans-4-propylcyclohexyl)- Synonym
- 1,1′-Biphenyl, 4-ethyl-4′-(4-propylcyclohexyl)-, trans- Synonym
- 4-Ethyl-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl Synonym
- 4-Ethyl-4′-(trans-4-propylcyclohexyl)biphenyl Synonym
- BCH 32 Synonym
- 3-HBB-2 Synonym
- CPP-3-2 Synonym
- 3-Cy-Ph-Ph-2 Synonym
- trans-4-(4-Propylcyclohexyl)-4′-ethyl-1,1′-biphenyl Synonym
- 3CPP2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.49 g/mol | CAS Common Chemistry |
| 306.49300000000005 g/mol | RDKit | |
| 306.493 g/mol | RDKit | |
| Canonical SMILES | C=1C=C(C=CC1C=2C=CC(=CC2)C3CCC(CCC)CC3)CC | CAS Common Chemistry |
| InChI | InChI=1/C23H30/c1-3-5-19-8-12-21(13-9-19)23-16-14-22(15-17-23)20-10-6-18(4-2)7-11-20/h6-7,10-11,14-17,19,21H,3-5,8-9,12-13H2,1-2H3/t19-,21- | CAS Common Chemistry |
| InChI Key | InChIKey=DOALOUQODWWGEZ-XUTJKUGGNA-N | CAS Common Chemistry |
| Name | 4-Ethyl-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.989900000000007 | RDKit |
| 6.9899 | RDKit | |
| 6.34 | chempirical lib | |
| Molar Refractivity | 100.86300000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4783 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 306.23475096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 306.49 g/mol. Edit any field — others recompute live.
