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Molecule
1,4-Diphenyl-1,4-Butanedione
CAS: 495-71-6 · C16H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 495-71-6
- Molecular Formula
- C16H14O2
- Molecular Mass
- 238.29 g/mol
Identifiers
CAS Registry Number
495-71-6
SMILES
O=C(CCC(=O)c1ccccc1)c1ccccc1
InChI Key
OSWWFLDIIGGSJV-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10H,11-12H2
Names and Synonyms
- 1,4-Diphenyl-1,4-Butanedione Systematic Name
- 1,4-Butanedione, 1,4-diphenyl- Synonym
- 1,4-Diphenyl-1,4-butanedione Synonym
- Biphenacyl Synonym
- Ethane, 1,2-dibenzoyl- Synonym
- 2,2′′-Biacetophenone Synonym
- 1,2-Dibenzoylethane Synonym
- Dibenzoylethane Synonym
- 1,4-Diphenyl-1,4-butadione Synonym
- 1,4-Dioxo-1,4-diphenylbutane Synonym
- NSC 402168 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(C=1C=CC=CC1)CCC(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OSWWFLDIIGGSJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C | CAS Common Chemistry |
| Name | 1,4-Diphenyl-1,4-butanedione | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.5324000000000026 | RDKit |
| 3.5324 | RDKit | |
| Molar Refractivity | 70.77900000000004 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 238.29 g/mol. Edit any field — others recompute live.
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