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Molecule
1,1′-Hexylidenebis[Benzene]
CAS: 1530-04-7 · C18H22
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1530-04-7
- Molecular Formula
- C18H22
- Molecular Mass
- 238.37 g/mol
Identifiers
CAS Registry Number
1530-04-7
SMILES
CCCCCC(c1ccccc1)c1ccccc1
InChI Key
BXINIXQKBCSKKR-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1′-Hexylidenebis[Benzene] Synonym
- Benzene, 1,1′-hexylidenebis- Synonym
- Hexane, 1,1-diphenyl- Synonym
- 1,1′-Hexylidenebis[benzene] Synonym
- 1,1-Diphenylhexane Synonym
- 1-Phenylhexylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.37 g/mol | CAS Common Chemistry |
| 238.37400000000002 g/mol | RDKit | |
| 238.374 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.95639 g/cm3 @ 20 °C | 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 |
| 5.3988 | RDKit | |
| Molar Refractivity | 78.86900000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 238.172150704 g/mol | RDKit |
| Boiling Point | 321.03 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 238.37 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H22.
