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Molecule
1,2-Bis(4-Methoxyphenyl)Ethanone
CAS: 120-44-5 · C16H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-44-5
- Molecular Formula
- C16H16O3
- Molecular Mass
- 256.30 g/mol
Identifiers
CAS Registry Number
120-44-5
SMILES
COc1ccc(CC(=O)c2ccc(OC)cc2)cc1
InChI Key
SICBLYCPRWNHHP-UHFFFAOYSA-N
InChI
InChI=1S/C16H16O3/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15(19-2)10-6-13/h3-10H,11H2,1-2H3
Names and Synonyms
- 1,2-Bis(4-Methoxyphenyl)Ethanone Systematic Name
- Ethanone, 1,2-bis(4-methoxyphenyl)- Synonym
- Acetophenone, 4′-methoxy-2-(p-methoxyphenyl)- Synonym
- 1,2-Bis(4-methoxyphenyl)ethanone Synonym
- Deoxyanisoin Synonym
- 4,4′-Dimethoxydeoxybenzoin Synonym
- 4-Methoxybenzyl 4-methoxyphenyl ketone Synonym
- Deoxy-p-anisoin Synonym
- 1,2-Di-p-anisylethanone Synonym
- 1,2-Bis(p-methoxyphenyl)ethanone Synonym
- p-Methoxybenzyl p-methoxyphenyl ketone Synonym
- 4′-Methoxy-2-(p-methoxyphenyl)acetophenone Synonym
- Desoxy-p-anisoin Synonym
- α-(p-Methoxyphenyl)-p-methoxyacetophenone Synonym
- 4′-Methoxy-2-(4-methoxyphenyl)acetophenone Synonym
- NSC 26660 Synonym
- NSC 8793 Synonym
- Desoxyanisoin 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(OC)C=C1)CC2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O3/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15(19-2)10-6-13/h3-10H,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SICBLYCPRWNHHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-111 °C | CAS Common Chemistry |
| Name | 1,2-Bis(4-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 | 3.1292000000000018 | RDKit |
| 3.1292 | RDKit | |
| Molar Refractivity | 74.02250000000004 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 |
| Boiling Point | 130-200 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 256.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O3.
