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Benzyltriethoxysilane
CAS: 2549-99-7 | C13H22O3Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2549-99-7
Molecular Formula:
C13H22O3Si
Molecular Mass:
254.40 g/mol
Names and Synonyms:
Benzyltriethoxysilane
Benzene, [(triethoxysilyl)methyl]-
Silane, benzyltriethoxy-
Silane, triethoxy(phenylmethyl)-
[(Triethoxysilyl)methyl]benzene
Benzyltriethoxysilane
Identifiers:
SMILES:
CCO[Si](Cc1ccccc1)(OCC)OCC
InChI:
InChI=1S/C13H22O3Si/c1-4-14-17(15-5-2,16-6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3
Key Properties
Boiling Point
148 °C @ Press: 26 Torr
CAS Common Chemistry
Density
0.99 g/cm³
CAS Common Chemistry
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 | 254.40 g/mol | CAS Common Chemistry |
| 254.40199999999996 g/mol | RDKit | |
| 254.13382109399998 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.986 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 148 °C @ Press: 26 Torr | CAS Common Chemistry |
| Canonical SMILES | O(CC)[Si](OCC)(OCC)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H22O3Si/c1-4-14-17(15-5-2,16-6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CPLASELWOOUNGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzyltriethoxysilane | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 2.816700000000001 | RDKit |
| Molar Refractivity | 70.77800000000005 | RDKit |
