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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
Names and Synonyms:
Dibenzylideneacetone
1,4-Pentadien-3-one, 1,5-diphenyl-
3-Pentadienone, 1,5-diphenyl-
1,5-Diphenyl-1,4-pentadien-3-one
Dibenzalacetone
Dibenzylideneacetone
Distyryl ketone
Styrol ketone
1,5-Diphenyl-3-pentadienone
Bis(2-phenylvinyl) ketone
Bis(2-phenylethenyl) ketone
1,5-Diphenyl-1,4-pentadienone
NSC 117234
NSC 623642
NSC 8103
Identifiers:
SMILES:
O=C(C=Cc1ccccc1)C=Cc1ccccc1
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
Key Properties
Melting Point
113 °C (decomp)
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 | 234.30 g/mol | CAS Common Chemistry |
| 234.29800000000003 g/mol | RDKit | |
| 234.104465068 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 |
| Molar Refractivity | 75.95900000000003 | RDKit |
