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Molecule
4-[(Trimethylsilyl)Oxy]-3-Penten-2-One
CAS: 13257-81-3 · C8H16O2Si
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13257-81-3
- Molecular Formula
- C8H16O2Si
- Molecular Mass
- 172.30 g/mol
Identifiers
CAS Registry Number
13257-81-3
SMILES
CC(=O)C=C(C)O[Si](C)(C)C
InChI Key
FBADCSUQBLLAHW-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2Si/c1-7(9)6-8(2)10-11(3,4)5/h6H,1-5H3
Names and Synonyms
- 4-[(Trimethylsilyl)Oxy]-3-Penten-2-One Systematic Name
- 3-Penten-2-one, 4-[(trimethylsilyl)oxy]- Synonym
- 3-Penten-2-one, 4-(trimethylsiloxy)- Synonym
- 4-[(Trimethylsilyl)oxy]-3-penten-2-one Synonym
- 2-(Trimethylsiloxy)pent-2-en-4-one Synonym
- 4-(Trimethylsiloxy)-3-penten-2-one Synonym
- 4-(Trimethylsilyloxy)-3-penten-2-one Synonym
- 4-Trimethylsiloxy-3-pentene-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.30 g/mol | CAS Common Chemistry |
| 172.29999999999998 g/mol | RDKit | |
| 172.3 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.912 g/cm3 | 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 |
| 2.38 | chempirical lib | |
| Molar Refractivity | 48.869000000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 172.091956282 g/mol | RDKit |
| Boiling Point | 63 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
External Resources
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MW = 172.30 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O2Si.
