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Alnustone
CAS: 33457-62-4 | C19H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33457-62-4
Molecular Formula:
C19H18O
Molecular Mass:
262.35 g/mol
Names and Synonyms:
Alnustone
4,6-Heptadien-3-one, 1,7-diphenyl-, (4E,6E)-
(4E,6E)-1,7-Diphenyl-4,6-heptadien-3-one
Alnustone
4,6-Heptadien-3-one, 1,7-diphenyl-, (E,E)-
Identifiers:
SMILES:
O=C(/C=C/C=C/c1ccccc1)CCc1ccccc1
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+
Key Properties
Melting Point
60-62 °C @ Solvent: Ethanol
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 | 262.35 g/mol | CAS Common Chemistry |
| 262.352 g/mol | RDKit | |
| 262.135765196 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 |
| Molar Refractivity | 84.38600000000005 | RDKit |
