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1-[2-(2-Oxiranylmethoxy)Phenyl]-3-Phenyl-1-Propanone
CAS: 22525-95-7 | C18H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22525-95-7
Molecular Formula:
C18H18O3
Molecular Mass:
282.34 g/mol
Names and Synonyms:
1-[2-(2-Oxiranylmethoxy)Phenyl]-3-Phenyl-1-Propanone
1-Propanone, 1-[2-(2-oxiranylmethoxy)phenyl]-3-phenyl-
Propiophenone, 2′-(2,3-epoxypropoxy)-3-phenyl-
1-Propanone, 1-[2-(oxiranylmethoxy)phenyl]-3-phenyl-
1-[2-(2-Oxiranylmethoxy)phenyl]-3-phenyl-1-propanone
2-[[2-(3-phenylpropanoyl)phenoxy]methyl]oxirane
2′-(2,3-Epoxypropoxy)-3-phenylpropiophenone
1-(2-(2,3-Epoxypropoxy)phenyl)-3-phenyl-1-propanone
Identifiers:
SMILES:
O=C(CCc1ccccc1)c1ccccc1OCC1CO1
InChI:
InChI=1S/C18H18O3/c19-17(11-10-14-6-2-1-3-7-14)16-8-4-5-9-18(16)21-13-15-12-20-15/h1-9,15H,10-13H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.34 g/mol | CAS Common Chemistry |
| 282.33900000000006 g/mol | RDKit | |
| 282.125594436 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1OCC2OC2)CCC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18O3/c19-17(11-10-14-6-2-1-3-7-14)16-8-4-5-9-18(16)21-13-15-12-20-15/h1-9,15H,10-13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AUZMQKJKLUZHBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[2-(2-Oxiranylmethoxy)phenyl]-3-phenyl-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.83 Ų | RDKit |
| LogP | 3.279700000000002 | RDKit |
| Molar Refractivity | 80.77050000000006 | RDKit |
