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Molecule
1,5-Diphenyl-2,4-Pentadien-1-One
CAS: 614-57-3 · C17H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 614-57-3
- Molecular Formula
- C17H14O
- Molecular Mass
- 234.30 g/mol
Identifiers
CAS Registry Number
614-57-3
SMILES
O=C(C=CC=Cc1ccccc1)c1ccccc1
InChI Key
QONKLJMPKWQQFG-UHFFFAOYSA-N
InChI
InChI=1S/C17H14O/c18-17(16-12-5-2-6-13-16)14-8-7-11-15-9-3-1-4-10-15/h1-14H
Names and Synonyms
- 1,5-Diphenyl-2,4-Pentadien-1-One Systematic Name
- 2,4-Pentadien-1-one, 1,5-diphenyl- Synonym
- 2,4-Pentadienophenone, 5-phenyl- Synonym
- 1,5-Diphenyl-2,4-pentadien-1-one Synonym
- Cinnamylideneacetophenone Synonym
- Cinnamalacetophenone Synonym
- 1,5-Diphenyl-1,3-pentadien-5-one Synonym
- NSC 1991 Synonym
- NSC 29119 Synonym
- NSC 406761 Synonym
- SP 35 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 | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0608 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=CC=CC=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O/c18-17(16-12-5-2-6-13-16)14-8-7-11-15-9-3-1-4-10-15/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=QONKLJMPKWQQFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-103 °C | CAS Common Chemistry |
| Name | 1,5-Diphenyl-2,4-pentadien-1-one | 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 | 4.138900000000003 | RDKit |
| 4.1389 | RDKit | |
| Molar Refractivity | 75.38850000000004 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...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H14O.
