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Molecule
1,2-Bis(4-Methylphenyl)-1,2-Ethanedione
CAS: 3457-48-5 · C16H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3457-48-5
- Molecular Formula
- C16H14O2
- Molecular Mass
- 238.29 g/mol
Identifiers
CAS Registry Number
3457-48-5
SMILES
Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1
InChI Key
BCWCEHMHCDCJAD-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3
Names and Synonyms
- 1,2-Bis(4-Methylphenyl)-1,2-Ethanedione Synonym
- 1,2-Ethanedione, 1,2-bis(4-methylphenyl)- Synonym
- p-Tolil Synonym
- Ethanedione, bis(4-methylphenyl)- Synonym
- 1,2-Bis(4-methylphenyl)-1,2-ethanedione Synonym
- 4,4′-Dimethylbenzil Synonym
- Di-p-tolylethanedione Synonym
- p,p′-Dimethylbenzil Synonym
- Di-p-methylbenzil Synonym
- NSC 22505 Synonym
- Bis(4-methylphenyl)ethanedione Synonym
- 1,2-Bis(p-tolyl)ethane-1,2-dione Synonym
- 1,2-Bis(4-methylphenyl)ethane-1,2-dione Synonym
- 1,2-Bis(4-methylphenyl)ethanedione Synonym
- 1,2-Di-p-tolylethane-1,2-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.29 g/mol | CAS Common Chemistry |
| 238.28600000000003 g/mol | RDKit | |
| 238.286 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C)C(=O)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BCWCEHMHCDCJAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1,2-Bis(4-methylphenyl)-1,2-ethanedione | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.369040000000002 | RDKit |
| 3.369 | RDKit | |
| Molar Refractivity | 71.01900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 238.099379688 g/mol | RDKit |
| Boiling Point | 178 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 238.29 g/mol. Edit any field — others recompute live.
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