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4,4′-Dimethoxybenzoin
CAS: 119-52-8 | C16H16O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
119-52-8
Molecular Formula:
C16H16O4
Molecular Mass:
272.30 g/mol
Names and Synonyms:
4,4′-Dimethoxybenzoin
Ethanone, 2-hydroxy-1,2-bis(4-methoxyphenyl)-
p-Anisoin
2-Hydroxy-1,2-bis(4-methoxyphenyl)ethanone
4,4′-Dimethoxybenzoin
1-Oxo-1,2-bis(p-methoxyphenyl)-2-hydroxyethane
p,p′-Dimethoxybenzoin
NSC 7960
NSC 8504
(±)-p-Anisoin
1,2-Bis(4-methoxyphenyl)-2-hydroxyethanone
2-Hydroxy-4′-methoxy-2-(4-methoxyphenyl)-acetophenone
2-Hydroxy-1,2-di(4-methoxyphenyl)ethanone
2-Hydroxy-1,2-bis(4-methoxyphenyl)ethan-1-one
Identifiers:
SMILES:
COc1ccc(C(=O)C(O)c2ccc(OC)cc2)cc1
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
Key Properties
Melting Point
111-113 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.30 g/mol | CAS Common Chemistry |
| 272.3 g/mol | RDKit | |
| 272.104858992 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 |
| LogP | 2.6201000000000008 | RDKit |
| Molar Refractivity | 75.27830000000003 | RDKit |
