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Molecule
1,1′-(Oxydi-4,1-Phenylene)Bis[Ethanone]
CAS: 2615-11-4 · C16H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2615-11-4
- Molecular Formula
- C16H14O3
- Molecular Mass
- 254.28 g/mol
Identifiers
CAS Registry Number
2615-11-4
SMILES
CC(=O)c1ccc(Oc2ccc(C(C)=O)cc2)cc1
InChI Key
GZRGHDIUPMPHCB-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O3/c1-11(17)13-3-7-15(8-4-13)19-16-9-5-14(6-10-16)12(2)18/h3-10H,1-2H3
Names and Synonyms
- 1,1′-(Oxydi-4,1-Phenylene)Bis[Ethanone] Synonym
- Ethanone, 1,1′-(oxydi-4,1-phenylene)bis- Synonym
- Acetophenone, 4′,4′′′-oxydi- Synonym
- 1,1′-(Oxydi-4,1-phenylene)bis[ethanone] Synonym
- 4,4′-Diacetyldiphenyl oxide Synonym
- p,p′-Diacetyldiphenyl ether Synonym
- Bis(p-acetylphenyl) ether Synonym
- Bis(4-acetylphenyl) ether Synonym
- 4,4′-Diacetyldiphenyl ether Synonym
- 4,4′-Oxydiacetophenone Synonym
- 4,4′-Oxybis(acetophenone) Synonym
- NSC 214 Synonym
- 1-[4-(4-Acetylphenoxy)phenyl]ethanone Synonym
- 1-[4-(4-Acetylphenoxy)phenyl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.28 g/mol | CAS Common Chemistry |
| 254.285 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC2=CC=C(C=C2)C(=O)C)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O3/c1-11(17)13-3-7-15(8-4-13)19-16-9-5-14(6-10-16)12(2)18/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GZRGHDIUPMPHCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-101 °C | CAS Common Chemistry |
| Name | 1,1′-(Oxydi-4,1-phenylene)bis[ethanone] | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 3.8841000000000028 | RDKit |
| 3.8841 | RDKit | |
| Molar Refractivity | 72.96700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 254.094294308 g/mol | RDKit |
| Boiling Point | 213-217 °C @ 0.3-0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 254.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O3.
