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1-(4-Benzyloxy-3-Methoxyphenyl)Ethanone
CAS: 1835-11-6 | C16H16O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1835-11-6
Molecular Formula:
C16H16O3
Molecular Mass:
256.30 g/mol
Names and Synonyms:
1-(4-Benzyloxy-3-Methoxyphenyl)Ethanone
Ethanone, 1-[3-methoxy-4-(phenylmethoxy)phenyl]-
Acetophenone, 4′-(benzyloxy)-3′-methoxy-
1-[3-Methoxy-4-(phenylmethoxy)phenyl]ethanone
3′-Methoxy-4′-(benzyloxy)acetophenone
4′-(Benzyloxy)-3′-methoxyacetophenone
1-(3-Methoxy-4-phenylmethoxyphenyl)ethanone
1-(4-Benzyloxy-3-methoxyphenyl)ethanone
NSC 201234
Acetovanillone benzyl ether
1-[4-(Benzyloxy)-3-methoxyphenyl]ethan-1-one
Identifiers:
SMILES:
COc1cc(C(C)=O)ccc1OCc1ccccc1
InChI:
InChI=1S/C16H16O3/c1-12(17)14-8-9-15(16(10-14)18-2)19-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
Key Properties
Melting Point
85-87 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 256.30 g/mol | CAS Common Chemistry |
| 256.301 g/mol | RDKit | |
| 256.10994437200003 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OCC=2C=CC=CC2)C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O3/c1-12(17)14-8-9-15(16(10-14)18-2)19-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HRUAWSQBQLYDKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-87 °C | CAS Common Chemistry |
| Name | 1-(4-Benzyloxy-3-methoxyphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.4768000000000026 | RDKit |
| Molar Refractivity | 73.77250000000004 | RDKit |
