Back to Search
Tris(4-Hydroxyphenyl)Ethane
CAS: 27955-94-8 | C20H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27955-94-8
Molecular Formula:
C20H18O3
Molecular Mass:
306.36 g/mol
Names and Synonyms:
Tris(4-Hydroxyphenyl)Ethane
Phenol, 4,4′,4′′-ethylidynetris-
Phenol, 4,4′,4′′-ethylidynetri-
4,4′,4′′-Ethylidynetris[phenol]
1,1,1-[Tris(p-hydroxyphenyl)]ethane
1,1,1-Tris(4-hydroxyphenyl)ethane
Tris(4-hydroxyphenyl)ethane
TrisP-HAP
4,4′,4′′-Ethane-1,1,1-triyltriphenol
1,1,1-Tri(4-hydroxyphenyl)ethane
BIP-PHAP
Identifiers:
SMILES:
CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1
InChI:
InChI=1S/C20H18O3/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16/h2-13,21-23H,1H3
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 | 306.36 g/mol | CAS Common Chemistry |
| 306.36100000000005 g/mol | RDKit | |
| 306.125594436 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)(C3=CC=C(O)C=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O3/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16/h2-13,21-23H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BRPSWMCDEYMRPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tris(4-hydroxyphenyl)ethane | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 4.157700000000002 | RDKit |
| Molar Refractivity | 89.87640000000002 | RDKit |
