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Molecule
1,2-Bis(4-Methylphenyl)Ethane
CAS: 538-39-6 · C16H18
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 538-39-6
- Molecular Formula
- C16H18
- Molecular Mass
- 210.32 g/mol
Identifiers
CAS Registry Number
538-39-6
SMILES
Cc1ccc(CCc2ccc(C)cc2)cc1
InChI Key
XCCQFUHBIRHLQT-UHFFFAOYSA-N
InChI
InChI=1S/C16H18/c1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
Names and Synonyms
- 1,2-Bis(4-Methylphenyl)Ethane Synonym
- Benzene, 1,1′-(1,2-ethanediyl)bis[4-methyl- Synonym
- Bibenzyl, 4,4′-dimethyl- Synonym
- 1,1′-(1,2-Ethanediyl)bis[4-methylbenzene] Synonym
- p,p′-Dimethylbibenzyl Synonym
- 4,4′-Dimethylbibenzyl Synonym
- 4,4′-Dimethyldibenzyl Synonym
- sym-Di-p-tolylethane Synonym
- α,β-Di-p-tolylethane Synonym
- 1,2-Di-p-tolylethane Synonym
- 1,2-Di(p-methylphenyl)ethane Synonym
- 1,2-Bis(p-methylphenyl)ethane Synonym
- 1,2-Bis(4-methylphenyl)ethane Synonym
- 1-Methyl-4-[2-(4-methylphenyl)ethyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.32 g/mol | CAS Common Chemistry |
| 210.32000000000002 g/mol | RDKit | |
| Canonical SMILES | C=1C=C(C=CC1C)CCC2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H18/c1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XCCQFUHBIRHLQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C | CAS Common Chemistry |
| Name | 1,2-Bis(4-methylphenyl)ethane | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.0886400000000025 | RDKit |
| 4.0886 | RDKit | |
| 3.85 | chempirical lib | |
| Molar Refractivity | 69.76600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 210.140850576 g/mol | RDKit |
| Boiling Point | 170-180 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| 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.
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MW = 210.32 g/mol. Edit any field — others recompute live.
