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Molecule
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
Identifiers
CAS Registry Number
22525-95-7
SMILES
O=C(CCc1ccccc1)c1ccccc1OCC1CO1
InChI Key
AUZMQKJKLUZHBY-UHFFFAOYSA-N
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
Names and Synonyms
- 1-[2-(2-Oxiranylmethoxy)Phenyl]-3-Phenyl-1-Propanone Systematic Name
- 1-Propanone, 1-[2-(2-oxiranylmethoxy)phenyl]-3-phenyl- Synonym
- Propiophenone, 2′-(2,3-epoxypropoxy)-3-phenyl- Synonym
- 1-Propanone, 1-[2-(oxiranylmethoxy)phenyl]-3-phenyl- Synonym
- 1-[2-(2-Oxiranylmethoxy)phenyl]-3-phenyl-1-propanone Synonym
- 2-[[2-(3-phenylpropanoyl)phenoxy]methyl]oxirane Synonym
- 2′-(2,3-Epoxypropoxy)-3-phenylpropiophenone Synonym
- 1-(2-(2,3-Epoxypropoxy)phenyl)-3-phenyl-1-propanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.34 g/mol | CAS Common Chemistry |
| 282.33900000000006 g/mol | RDKit | |
| 282.339 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 |
| 35.53 Ų | chempirical lib | |
| LogP | 3.279700000000002 | RDKit |
| 3.2797 | RDKit | |
| 3.22 | chempirical lib | |
| Molar Refractivity | 80.77050000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 282.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 282.34 g/mol. Edit any field — others recompute live.
