Back to Search
Molecule
1,1,1,3,5,5,5-Heptamethyl-3-Phenyltrisiloxane
CAS: 546-44-1 · C13H26O2Si3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 546-44-1
- Molecular Formula
- C13H26O2Si3
- Molecular Mass
- 298.61 g/mol
Identifiers
CAS Registry Number
546-44-1
SMILES
C[Si](C)(C)O[Si](C)(O[Si](C)(C)C)c1ccccc1
InChI Key
FNATTZRLLOIKNY-UHFFFAOYSA-N
InChI
InChI=1S/C13H26O2Si3/c1-16(2,3)14-18(7,15-17(4,5)6)13-11-9-8-10-12-13/h8-12H,1-7H3
Names and Synonyms
- 1,1,1,3,5,5,5-Heptamethyl-3-Phenyltrisiloxane Systematic Name
- Trisiloxane, 1,1,1,3,5,5,5-heptamethyl-3-phenyl- Synonym
- 1,1,1,3,5,5,5-Heptamethyl-3-phenyltrisiloxane Synonym
- Methylphenylbis(trimethylsiloxy)silane Synonym
- Bis(trimethylsiloxy)(methyl)phenylsilane Synonym
- 3-Phenylheptamethyltrisiloxane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.61 g/mol | CAS Common Chemistry |
| 298.60699999999997 g/mol | RDKit | |
| 298.607 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.909 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O([Si](O[Si](C)(C)C)(C=1C=CC=CC1)C)[Si](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H26O2Si3/c1-16(2,3)14-18(7,15-17(4,5)6)13-11-9-8-10-12-13/h8-12H,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FNATTZRLLOIKNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -56 °C | CAS Common Chemistry |
| Name | 1,1,1,3,5,5,5-Heptamethyl-3-phenyltrisiloxane | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.6686000000000023 | RDKit |
| 3.6686 | RDKit | |
| Molar Refractivity | 86.55600000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 298.124059662 g/mol | RDKit |
| Boiling Point | 95 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 298.61 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
