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Molecule
Bisphenol A Diallyl Ether
CAS: 3739-67-1 · C21H24O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3739-67-1
- Molecular Formula
- C21H24O2
- Molecular Mass
- 308.42 g/mol
Identifiers
CAS Registry Number
3739-67-1
SMILES
C=CCOc1ccc(C(C)(C)c2ccc(OCC=C)cc2)cc1
InChI Key
SCZZNWQQCGSWSZ-UHFFFAOYSA-N
InChI
InChI=1S/C21H24O2/c1-5-15-22-19-11-7-17(8-12-19)21(3,4)18-9-13-20(14-10-18)23-16-6-2/h5-14H,1-2,15-16H2,3-4H3
Names and Synonyms
- Bisphenol A Diallyl Ether Common Name
- Benzene, 1,1′-(1-methylethylidene)bis[4-(2-propen-1-yloxy)- Synonym
- Propane, 2,2-bis[p-(allyloxy)phenyl]- Synonym
- Benzene, 1,1′-(1-methylethylidene)bis[4-(2-propenyloxy)- Synonym
- 1,1′-(1-Methylethylidene)bis[4-(2-propen-1-yloxy)benzene] Synonym
- 2,2-Bis(4-allyloxyphenyl)propane Synonym
- Bisphenol A diallyl ether Synonym
- 4,4′-Isopropylidenebis[(allyloxy)benzene] Synonym
- O,O-Diallylbisphenol A Synonym
- Dial 1 Synonym
- Dial 2 Synonym
- 4,4′-Isopropylidenediphenol diallyl ether Synonym
- BPA-AE Synonym
- NSC 404194 Synonym
- Homide 126A Synonym
- 912A Synonym
- CM-BPAED Synonym
- 1-Prop-2-enoxy-4-[2-(4-prop-2-enoxyphenyl)propan-2-yl]benzene Synonym
- Matrimid 2292 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.42 g/mol | CAS Common Chemistry |
| 308.421 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.043 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 125-180 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(C=C1)C(C2=CC=C(OCC=C)C=C2)(C)C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C21H24O2/c1-5-15-22-19-11-7-17(8-12-19)21(3,4)18-9-13-20(14-10-18)23-16-6-2/h5-14H,1-2,15-16H2,3-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SCZZNWQQCGSWSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bisphenol A diallyl ether | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 5.142100000000005 | RDKit |
| 5.1421 | RDKit | |
| Molar Refractivity | 96.39600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 308.177630008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 308.42 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H24O2.
