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Molecule
Trans-1,2-Dibenzoylethylene
CAS: 959-28-4 · C16H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 959-28-4
- Molecular Formula
- C16H12O2
- Molecular Mass
- 236.27 g/mol
Identifiers
CAS Registry Number
959-28-4
SMILES
O=C(/C=C/C(=O)c1ccccc1)c1ccccc1
InChI Key
WYCXGQSQHAXLPK-VAWYXSNFSA-N
InChI
InChI=1S/C16H12O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-12H/b12-11+
Names and Synonyms
- Trans-1,2-Dibenzoylethylene Systematic Name
- 2-Butene-1,4-dione, 1,4-diphenyl-, (2E)- Synonym
- 2-Butene-1,4-dione, 1,4-diphenyl-, (E)- Synonym
- 2-Butene-1,4-dione, 1,4-diphenyl-, trans- Synonym
- (2E)-1,4-Diphenyl-2-butene-1,4-dione Synonym
- trans-1,4-Diphenyl-2-butene-1,4-dione Synonym
- trans-1,2-Dibenzoylethylene Synonym
- trans-Dibenzoylethylene Synonym
- (E)-1,2-Dibenzoylethylene Synonym
- trans-1,2-Dibenzoylethene Synonym
- trans-Dibenzoylethene Synonym
- trans-1,2-Bis(benzoyl)ethylene Synonym
- (E)-1,2-Dibenzoylethene Synonym
- (E)-Dibenzoylethylene Synonym
- (E)-1,4-Diphenyl-2-butene-1,4-dione Synonym
- NSC 1983 Synonym
- (2E)-1,4-Diphenylbut-2-ene-1,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.27 g/mol | CAS Common Chemistry |
| 236.27000000000004 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC(=O)C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-12H/b12-11+ | CAS Common Chemistry |
| InChI Key | InChIKey=WYCXGQSQHAXLPK-VAWYXSNFSA-N | CAS Common Chemistry |
| Melting Point | 111 °C | CAS Common Chemistry |
| Name | trans-1,2-Dibenzoylethylene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.3084000000000016 | RDKit |
| 3.3084 | RDKit | |
| Molar Refractivity | 70.68500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 236.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 236.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O2.
