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Phenol, 4,4′-(1,2-Diethylidene-1,2-Ethanediyl)Bis-, 1,1′-Diacetate
CAS: 84-19-5 | C22H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84-19-5
Molecular Formula:
C22H22O4
Molecular Mass:
350.41 g/mol
Names and Synonyms:
Phenol, 4,4′-(1,2-Diethylidene-1,2-Ethanediyl)Bis-, 1,1′-Diacetate
Phenol, 4,4′-(1,2-diethylidene-1,2-ethanediyl)bis-, 1,1′-diacetate
Phenol, 4,4′-(diethylideneethylene)di-, diacetate
Phenol, 4,4′-(1,2-diethylidene-1,2-ethanediyl)bis-, diacetate
3,4-Bis(p-acetoxyphenyl)-2,4-hexadiene
Dienestrol diacetate
Farmacyrol
Retalon-Oral
Lipamone
NSC 81279
Identifiers:
SMILES:
CC=C(C(=CC)c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1
InChI:
InChI=1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3
Key Properties
Melting Point
119-120 °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 |
|---|
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 | 350.41 g/mol | CAS Common Chemistry |
| 350.4140000000001 g/mol | RDKit | |
| 350.15180918399994 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)C(=CC)C(=CC)C2=CC=C(OC(=O)C)C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YWLLGDVBTLPARJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | Phenol, 4,4′-(1,2-diethylidene-1,2-ethanediyl)bis-, 1,1′-diacetate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 5.044000000000004 | RDKit |
| Molar Refractivity | 102.80400000000004 | RDKit |
