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1,2-Bis(4-Methylphenyl)Ethane
CAS: 538-39-6 | C16H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
538-39-6
Molecular Formula:
C16H18
Molecular Mass:
210.32 g/mol
Names and Synonyms:
1,2-Bis(4-Methylphenyl)Ethane
Benzene, 1,1′-(1,2-ethanediyl)bis[4-methyl-
Bibenzyl, 4,4′-dimethyl-
1,1′-(1,2-Ethanediyl)bis[4-methylbenzene]
p,p′-Dimethylbibenzyl
4,4′-Dimethylbibenzyl
4,4′-Dimethyldibenzyl
sym-Di-p-tolylethane
α,β-Di-p-tolylethane
1,2-Di-p-tolylethane
1,2-Di(p-methylphenyl)ethane
1,2-Bis(p-methylphenyl)ethane
1,2-Bis(4-methylphenyl)ethane
1-Methyl-4-[2-(4-methylphenyl)ethyl]benzene
Identifiers:
SMILES:
Cc1ccc(CCc2ccc(C)cc2)cc1
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
Key Properties
Boiling Point
170-180 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
85 °C
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 | 210.32 g/mol | CAS Common Chemistry |
| 210.32000000000002 g/mol | RDKit | |
| 210.140850576 g/mol | RDKit | |
| Boiling Point | 170-180 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 69.76600000000003 | RDKit |
