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Molecule
4,4′-Dimethoxybenzoin
CAS: 119-52-8 · C16H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119-52-8
- Molecular Formula
- C16H16O4
- Molecular Mass
- 272.30 g/mol
Identifiers
CAS Registry Number
119-52-8
SMILES
COc1ccc(C(=O)C(O)c2ccc(OC)cc2)cc1
InChI Key
LRRQSCPPOIUNGX-UHFFFAOYSA-N
InChI
InChI=1S/C16H16O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15,17H,1-2H3
Names and Synonyms
- 4,4′-Dimethoxybenzoin Systematic Name
- Ethanone, 2-hydroxy-1,2-bis(4-methoxyphenyl)- Synonym
- p-Anisoin Synonym
- 2-Hydroxy-1,2-bis(4-methoxyphenyl)ethanone Synonym
- 4,4′-Dimethoxybenzoin Synonym
- 1-Oxo-1,2-bis(p-methoxyphenyl)-2-hydroxyethane Synonym
- p,p′-Dimethoxybenzoin Synonym
- NSC 7960 Synonym
- NSC 8504 Synonym
- (±)-p-Anisoin Synonym
- 1,2-Bis(4-methoxyphenyl)-2-hydroxyethanone Synonym
- 2-Hydroxy-4′-methoxy-2-(4-methoxyphenyl)-acetophenone Synonym
- 2-Hydroxy-1,2-di(4-methoxyphenyl)ethanone Synonym
- 2-Hydroxy-1,2-bis(4-methoxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.30 g/mol | CAS Common Chemistry |
| 272.3 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC)C=C1)C(O)C2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15,17H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRRQSCPPOIUNGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-113 °C | CAS Common Chemistry |
| Name | 4,4′-Dimethoxybenzoin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 2.6201000000000008 | RDKit |
| 2.6201 | RDKit | |
| 2.39 | chempirical lib | |
| Molar Refractivity | 75.27830000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 272.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 272.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O4.
