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Molecule
1-[4-(Phenylmethoxy)Phenyl]-1-Propanone
CAS: 4495-66-3 · C16H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4495-66-3
- Molecular Formula
- C16H16O2
- Molecular Mass
- 240.30 g/mol
Identifiers
CAS Registry Number
4495-66-3
SMILES
CCC(=O)c1ccc(OCc2ccccc2)cc1
InChI Key
IKFGSOJYHVTNDV-UHFFFAOYSA-N
InChI
InChI=1S/C16H16O2/c1-2-16(17)14-8-10-15(11-9-14)18-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
Names and Synonyms
- 1-[4-(Phenylmethoxy)Phenyl]-1-Propanone Systematic Name
- 1-Propanone, 1-[4-(phenylmethoxy)phenyl]- Synonym
- Propiophenone, 4′-(benzyloxy)- Synonym
- 1-[4-(Phenylmethoxy)phenyl]-1-propanone Synonym
- p-Benzyloxypropiophenone Synonym
- 4′-(Benzyloxy)propiophenone Synonym
- NSC 41188 Synonym
- 1-(4-Benzyloxyphenyl)propan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.30 g/mol | CAS Common Chemistry |
| 240.302 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OCC=2C=CC=CC2)C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O2/c1-2-16(17)14-8-10-15(11-9-14)18-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IKFGSOJYHVTNDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | 1-[4-(Phenylmethoxy)phenyl]-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.8583000000000025 | RDKit |
| 3.8583 | RDKit | |
| Molar Refractivity | 71.83750000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 240.115029752 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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MW = 240.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O2.
