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Molecule
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
Identifiers
CAS Registry Number
1835-11-6
SMILES
COc1cc(C(C)=O)ccc1OCc1ccccc1
InChI Key
HRUAWSQBQLYDKH-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(4-Benzyloxy-3-Methoxyphenyl)Ethanone Systematic Name
- Ethanone, 1-[3-methoxy-4-(phenylmethoxy)phenyl]- Synonym
- Acetophenone, 4′-(benzyloxy)-3′-methoxy- Synonym
- 1-[3-Methoxy-4-(phenylmethoxy)phenyl]ethanone Synonym
- 3′-Methoxy-4′-(benzyloxy)acetophenone Synonym
- 4′-(Benzyloxy)-3′-methoxyacetophenone Synonym
- 1-(3-Methoxy-4-phenylmethoxyphenyl)ethanone Synonym
- 1-(4-Benzyloxy-3-methoxyphenyl)ethanone Synonym
- NSC 201234 Synonym
- Acetovanillone benzyl ether Synonym
- 1-[4-(Benzyloxy)-3-methoxyphenyl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.30 g/mol | CAS Common Chemistry |
| 256.301 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 |
| 3.4768 | RDKit | |
| Molar Refractivity | 73.77250000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 256.10994437200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 256.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O3.
