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Bisphenol A Diacetate
CAS: 10192-62-8 | C19H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10192-62-8
Molecular Formula:
C19H20O4
Molecular Mass:
312.37 g/mol
Names and Synonyms:
Bisphenol A Diacetate
Phenol, 4,4′-(1-methylethylidene)bis-, 1,1′-diacetate
Phenol, 4,4′-isopropylidenedi-, diacetate
Phenol, 4,4′-(1-methylethylidene)bis-, diacetate
Bisphenol A diacetate
4,4′-Isopropylidenediphenol diacetate
2,2-Bis(4-acetoxyphenyl)propane
4,4′-Isopropylidenediphenyl diacetate
[4-[2-(4-Acetyloxyphenyl)propan-2-yl]phenyl] acetate
Identifiers:
SMILES:
CC(=O)Oc1ccc(C(C)(C)c2ccc(OC(C)=O)cc2)cc1
InChI:
InChI=1S/C19H20O4/c1-13(20)22-17-9-5-15(6-10-17)19(3,4)16-7-11-18(12-8-16)23-14(2)21/h5-12H,1-4H3
Key Properties
Boiling Point
213-215 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
79.5-81.5 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.37 g/mol | CAS Common Chemistry |
| 312.365 g/mol | RDKit | |
| 312.13615912 g/mol | RDKit | |
| Boiling Point | 213-215 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)C(C2=CC=C(OC(=O)C)C=C2)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H20O4/c1-13(20)22-17-9-5-15(6-10-17)19(3,4)16-7-11-18(12-8-16)23-14(2)21/h5-12H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NSNHONPMCQYMNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79.5-81.5 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Bisphenol A diacetate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 3.863100000000003 | RDKit |
| Molar Refractivity | 87.63000000000005 | RDKit |
