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Molecule
1,1′-[4,6-Dihydroxy-5-[3-(Triethoxysilyl)Propyl]-1,3-Phenylene]Bis[1-Phenylmethanone]
CAS: 166255-23-8 · C29H34O7Si
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 166255-23-8
- Molecular Formula
- C29H34O7Si
- Molecular Mass
- 522.67 g/mol
Identifiers
CAS Registry Number
166255-23-8
SMILES
CCO[Si](CCCc1c(O)c(C(=O)c2ccccc2)cc(C(=O)c2ccccc2)c1O)(OCC)OCC
InChI Key
XMUJOZHWDJHRDO-UHFFFAOYSA-N
InChI
InChI=1S/C29H34O7Si/c1-4-34-37(35-5-2,36-6-3)19-13-18-23-28(32)24(26(30)21-14-9-7-10-15-21)20-25(29(23)33)27(31)22-16-11-8-12-17-22/h7-12,14-17,20,32-33H,4-6,13,18-19H2,1-3H3
Names and Synonyms
- 1,1′-[4,6-Dihydroxy-5-[3-(Triethoxysilyl)Propyl]-1,3-Phenylene]Bis[1-Phenylmethanone] Systematic Name
- Methanone, 1,1′-[4,6-dihydroxy-5-[3-(triethoxysilyl)propyl]-1,3-phenylene]bis[1-phenyl- Synonym
- Methanone, [4,6-dihydroxy-5-[3-(triethoxysilyl)propyl]-1,3-phenylene]bis[phenyl- Synonym
- 1,1′-[4,6-Dihydroxy-5-[3-(triethoxysilyl)propyl]-1,3-phenylene]bis[1-phenylmethanone] Synonym
- 4,6-Dibenzoyl-2-(3-triethoxysilylpropyl)resorcinol Synonym
- [4,6-Dihydroxy-5-[3-(triethoxysilyl)propyl]-1,3-phenylene]bis[phenylmethanone] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 522.67 g/mol | CAS Common Chemistry |
| 522.6700000000003 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C=2C=C(C(=O)C=3C=CC=CC3)C(O)=C(C2O)CCC[Si](OCC)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C29H34O7Si/c1-4-34-37(35-5-2,36-6-3)19-13-18-23-28(32)24(26(30)21-14-9-7-10-15-21)20-25(29(23)33)27(31)22-16-11-8-12-17-22/h7-12,14-17,20,32-33H,4-6,13,18-19H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XMUJOZHWDJHRDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-[4,6-Dihydroxy-5-[3-(triethoxysilyl)propyl]-1,3-phenylene]bis[1-phenylmethanone] | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 102.29 Ų | RDKit |
| LogP | 5.540800000000006 | RDKit |
| 5.5408 | RDKit | |
| 5.23 | chempirical lib | |
| Molar Refractivity | 143.28059999999985 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3103 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 522.2073799579999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 522.67 g/mol. Edit any field — others recompute live.
