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4-[(Trimethylsilyl)Oxy]-3-Penten-2-One
CAS: 13257-81-3 | C8H16O2Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13257-81-3
Molecular Formula:
C8H16O2Si
Molecular Mass:
172.30 g/mol
Names and Synonyms:
4-[(Trimethylsilyl)Oxy]-3-Penten-2-One
3-Penten-2-one, 4-[(trimethylsilyl)oxy]-
3-Penten-2-one, 4-(trimethylsiloxy)-
4-[(Trimethylsilyl)oxy]-3-penten-2-one
2-(Trimethylsiloxy)pent-2-en-4-one
4-(Trimethylsiloxy)-3-penten-2-one
4-(Trimethylsilyloxy)-3-penten-2-one
4-Trimethylsiloxy-3-pentene-2-one
Identifiers:
SMILES:
CC(=O)C=C(C)O[Si](C)(C)C
InChI:
InChI=1S/C8H16O2Si/c1-7(9)6-8(2)10-11(3,4)5/h6H,1-5H3
Key Properties
Boiling Point
63 °C @ Press: 3 Torr
CAS Common Chemistry
Density
0.91 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 172.30 g/mol | CAS Common Chemistry |
| 172.29999999999998 g/mol | RDKit | |
| 172.091956282 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.912 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 63 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=C(O[Si](C)(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2Si/c1-7(9)6-8(2)10-11(3,4)5/h6H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FBADCSUQBLLAHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(Trimethylsilyl)oxy]-3-penten-2-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.3307 | RDKit |
| Molar Refractivity | 48.869000000000035 | RDKit |
