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Molecule
Dicinnamalacetone
CAS: 622-21-9 · C21H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 622-21-9
- Molecular Formula
- C21H18O
- Molecular Mass
- 286.37 g/mol
Identifiers
CAS Registry Number
622-21-9
SMILES
O=C(C=CC=Cc1ccccc1)C=CC=Cc1ccccc1
InChI Key
RLJALOQFYHCJKG-UHFFFAOYSA-N
InChI
InChI=1S/C21H18O/c22-21(17-9-7-15-19-11-3-1-4-12-19)18-10-8-16-20-13-5-2-6-14-20/h1-18H
Names and Synonyms
- Dicinnamalacetone Synonym
- 1,3,6,8-Nonatetraen-5-one, 1,9-diphenyl- Synonym
- 1,9-Diphenyl-1,3,6,8-nonatetraen-5-one Synonym
- 5-Oxo-1,9-diphenyl-1,3,6,8-nonatetraene Synonym
- Dicinnamalacetone Synonym
- Dicinnamylideneacetone Synonym
- NSC 6245 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.37 g/mol | CAS Common Chemistry |
| 286.374 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0966 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=CC=CC=1C=CC=CC1)C=CC=CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H18O/c22-21(17-9-7-15-19-11-3-1-4-12-19)18-10-8-16-20-13-5-2-6-14-20/h1-18H | CAS Common Chemistry |
| InChI Key | InChIKey=RLJALOQFYHCJKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | Dicinnamalacetone | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.094700000000004 | RDKit |
| 5.0947 | RDKit | |
| Molar Refractivity | 94.23900000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 286.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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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Quick conversion
MW = 286.37 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
