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1-[4-(Phenylmethoxy)Phenyl]-1-Propanone
CAS: 4495-66-3 | C16H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4495-66-3
Molecular Formula:
C16H16O2
Molecular Mass:
240.30 g/mol
Names and Synonyms:
1-[4-(Phenylmethoxy)Phenyl]-1-Propanone
1-Propanone, 1-[4-(phenylmethoxy)phenyl]-
Propiophenone, 4′-(benzyloxy)-
1-[4-(Phenylmethoxy)phenyl]-1-propanone
p-Benzyloxypropiophenone
4′-(Benzyloxy)propiophenone
NSC 41188
1-(4-Benzyloxyphenyl)propan-1-one
Identifiers:
SMILES:
CCC(=O)c1ccc(OCc2ccccc2)cc1
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
Key Properties
Melting Point
101 °C
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 | 240.30 g/mol | CAS Common Chemistry |
| 240.302 g/mol | RDKit | |
| 240.115029752 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 |
| Molar Refractivity | 71.83750000000005 | RDKit |
