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Molecule
Dibenzylideneacetone
CAS: 538-58-9 · C17H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 538-58-9
- Molecular Formula
- C17H14O
- Molecular Mass
- 234.30 g/mol
Identifiers
CAS Registry Number
538-58-9
SMILES
O=C(C=Cc1ccccc1)C=Cc1ccccc1
InChI Key
WMKGGPCROCCUDY-UHFFFAOYSA-N
InChI
InChI=1S/C17H14O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H
Names and Synonyms
- Dibenzylideneacetone Synonym
- 1,4-Pentadien-3-one, 1,5-diphenyl- Synonym
- 3-Pentadienone, 1,5-diphenyl- Synonym
- 1,5-Diphenyl-1,4-pentadien-3-one Synonym
- Dibenzalacetone Synonym
- Dibenzylideneacetone Synonym
- Distyryl ketone Synonym
- Styrol ketone Synonym
- 1,5-Diphenyl-3-pentadienone Synonym
- Bis(2-phenylvinyl) ketone Synonym
- Bis(2-phenylethenyl) ketone Synonym
- 1,5-Diphenyl-1,4-pentadienone Synonym
- NSC 117234 Synonym
- NSC 623642 Synonym
- NSC 8103 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.30 g/mol | CAS Common Chemistry |
| 234.29800000000003 g/mol | RDKit | |
| 234.298 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibenzylideneacetone | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC=1C=CC=CC1)C=CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=WMKGGPCROCCUDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113 °C (decomp) | CAS Common Chemistry |
| Name | Dibenzylideneacetone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.982300000000003 | RDKit |
| 3.9823 | RDKit | |
| Molar Refractivity | 75.95900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 234.104465068 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.
External Resources
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MW = 234.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H14O.
