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1,5-Bis(4-Hydroxyphenyl)-1,4-Pentadien-3-One
CAS: 3654-49-7 | C17H14O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3654-49-7
Molecular Formula:
C17H14O3
Molecular Mass:
266.30 g/mol
Names and Synonyms:
1,5-Bis(4-Hydroxyphenyl)-1,4-Pentadien-3-One
1,4-Pentadien-3-one, 1,5-bis(4-hydroxyphenyl)-
1,4-Pentadien-3-one, 1,5-bis(p-hydroxyphenyl)-
1,5-Bis(4-hydroxyphenyl)-1,4-pentadien-3-one
1,3-Bis(p-hydroxybenzylidene)acetone
1,5-Bis(p-hydroxyphenyl)-1,4-pentadien-3-one
1,5-Bis(4-hydroxyphenyl)penta-1,4-dien-3-one
1,3-Bis(4-hydroxybenzylidene)acetone
Identifiers:
SMILES:
O=C(C=Cc1ccc(O)cc1)C=Cc1ccc(O)cc1
InChI:
InChI=1S/C17H14O3/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-12,18-19H
Key Properties
Melting Point
237-238 °C
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 | 266.30 g/mol | CAS Common Chemistry |
| 266.296 g/mol | RDKit | |
| 266.09429430800003 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C=C1)C=CC2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O3/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-12,18-19H | CAS Common Chemistry |
| InChI Key | InChIKey=FTEGUKWEUQPKIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237-238 °C | CAS Common Chemistry |
| Name | 1,5-Bis(4-hydroxyphenyl)-1,4-pentadien-3-one | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 3.3935000000000013 | RDKit |
| Molar Refractivity | 79.28860000000002 | RDKit |
