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Molecule
4,4′-[1-[4-[1-(4-Hydroxyphenyl)-1-Methylethyl]Phenyl]Ethylidene]Bis[Phenol]
CAS: 110726-28-8 · C29H28O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110726-28-8
- Molecular Formula
- C29H28O3
- Molecular Mass
- 424.54 g/mol
Identifiers
CAS Registry Number
110726-28-8
SMILES
CC(C)(c1ccc(O)cc1)c1ccc(C(C)(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChI Key
WXYSZTISEJBRHW-UHFFFAOYSA-N
InChI
InChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3
Names and Synonyms
- 4,4′-[1-[4-[1-(4-Hydroxyphenyl)-1-Methylethyl]Phenyl]Ethylidene]Bis[Phenol] Systematic Name
- Phenol, 4,4′-[1-[4-[1-(4-hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bis- Synonym
- 4,4′-[1-[4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bis[phenol] Synonym
- 4,4′-[1-[4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]diphenol Synonym
- Trisphenol PA Synonym
- 4-{4-[1,1-Bis(4-hydroxyphenyl)ethyl]-α,α-dimethylbenzyl}phenol Synonym
- 1-[α-Methyl-α-(p-hydroxyphenyl)ethyl]-4-[α′,α′-bis(p-hydroxyphenyl)ethyl]benzene Synonym
- 1-[α-Methyl-α-(4-hydroxyphenyl)ethyl]-4-[α,α-bis(4-hydroxyphenyl)ethyl]benzene Synonym
- TrisP PA Synonym
- 1-[α-Methyl-α-(4′-hydroxyphenyl)ethyl]-4-[α′,α′-bis(4′′-hydroxyphenyl)ethyl]benzene Synonym
- GV 6000 Synonym
- Tris-PA Synonym
- Tris-PA (phenol) Synonym
- α,α,α′-Tris(4-hydroxyphenyl)-1-ethyl-4-isopropylbenzene Synonym
- 1-(1,1-Bis(4-hydroxyphenyl)ethyl)-4-(1-methyl-1-(4-hydroxyphenyl)ethyl)benzene Synonym
- TrisP-PA-MF Synonym
- TP-TG Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.54 g/mol | CAS Common Chemistry |
| 424.5400000000001 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)(C3=CC=C(C=C3)C(C4=CC=C(O)C=C4)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WXYSZTISEJBRHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4′-[1-[4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bis[phenol] | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 6.483600000000008 | RDKit |
| 6.4836 | RDKit | |
| Molar Refractivity | 128.4464 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1724 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 424.20384475599997 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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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 = 424.54 g/mol. Edit any field — others recompute live.
