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Molecule
Alnustone
CAS: 33457-62-4 · C19H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33457-62-4
- Molecular Formula
- C19H18O
- Molecular Mass
- 262.35 g/mol
Identifiers
CAS Registry Number
33457-62-4
SMILES
O=C(/C=C/C=C/c1ccccc1)CCc1ccccc1
InChI Key
OWMJDOUOHDOUFG-FNCQTZNRSA-N
InChI
InChI=1S/C19H18O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14H,15-16H2/b13-7+,14-8+
Names and Synonyms
- Alnustone Common Name
- 4,6-Heptadien-3-one, 1,7-diphenyl-, (4E,6E)- Synonym
- (4E,6E)-1,7-Diphenyl-4,6-heptadien-3-one Synonym
- Alnustone Synonym
- 4,6-Heptadien-3-one, 1,7-diphenyl-, (E,E)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.35 g/mol | CAS Common Chemistry |
| 262.352 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC=CC=1C=CC=CC1)CCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H18O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14H,15-16H2/b13-7+,14-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=OWMJDOUOHDOUFG-FNCQTZNRSA-N | CAS Common Chemistry |
| Melting Point | 60-62 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Alnustone | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 4.457900000000003 | RDKit |
| 4.4579 | RDKit | |
| Molar Refractivity | 84.38600000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1053 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 262.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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MW = 262.35 g/mol. Edit any field — others recompute live.
