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Molecule
4,4′-Dimethoxybenzil
CAS: 1226-42-2 · C16H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1226-42-2
- Molecular Formula
- C16H14O4
- Molecular Mass
- 270.28 g/mol
Identifiers
CAS Registry Number
1226-42-2
SMILES
COc1ccc(C(=O)C(=O)c2ccc(OC)cc2)cc1
InChI Key
YNANGXWUZWWFKX-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
Names and Synonyms
- 4,4′-Dimethoxybenzil Synonym
- 1,2-Ethanedione, 1,2-bis(4-methoxyphenyl)- Synonym
- p-Anisil Synonym
- Ethanedione, bis(4-methoxyphenyl)- Synonym
- Anisil Synonym
- 1,2-Bis(4-methoxyphenyl)-1,2-ethanedione Synonym
- 4,4′-Dimethoxybenzil Synonym
- Bis(p-methoxyphenyl)ethanedione Synonym
- Bis(4-methoxyphenyl)ethanedione Synonym
- Di-p-anisylethanedione Synonym
- p,p′-Dimethoxybenzil Synonym
- NSC 19218 Synonym
- NSC 602910 Synonym
- 4,4′-Dimethoxylbenzil Synonym
- 1,2-Bis(4-methoxyphenyl)ethanedione Synonym
- 1,2-Bis(p-methoxyphenyl)ethane-1,2-dione Synonym
- 1,2-Bis(4-methoxyphenyl)ethan-1,2-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.28 g/mol | CAS Common Chemistry |
| 270.284 g/mol | RDKit | |
| Canonical SMILES | O=C(C(=O)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YNANGXWUZWWFKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61.8 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4,4′-Dimethoxybenzil | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 2.769400000000001 | RDKit |
| 2.7694 | RDKit | |
| Molar Refractivity | 74.64900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 270.089208928 g/mol | RDKit |
| Boiling Point | 195 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 270.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O4.
