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Molecule
Methyl 3-[(Trimethylsilyl)Oxy]-2-Butenoate
CAS: 62269-44-7 · C8H16O3Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62269-44-7
- Molecular Formula
- C8H16O3Si
- Molecular Mass
- 188.30 g/mol
Identifiers
CAS Registry Number
62269-44-7
SMILES
COC(=O)C=C(C)O[Si](C)(C)C
InChI Key
OQNKCUVOGBTGDJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O3Si/c1-7(6-8(9)10-2)11-12(3,4)5/h6H,1-5H3
Names and Synonyms
- Methyl 3-[(Trimethylsilyl)Oxy]-2-Butenoate Synonym
- 2-Butenoic acid, 3-[(trimethylsilyl)oxy]-, methyl ester Synonym
- Methyl 3-[(trimethylsilyl)oxy]-2-butenoate Synonym
- Methyl 3-(trimethylsiloxy)-2-butenoate Synonym
- Methyl (Z/E)-3-((trimethylsilyl)oxy)but-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.30 g/mol | CAS Common Chemistry |
| 188.29899999999998 g/mol | RDKit | |
| 188.299 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.939 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)C=C(O[Si](C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O3Si/c1-7(6-8(9)10-2)11-12(3,4)5/h6H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OQNKCUVOGBTGDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-[(trimethylsilyl)oxy]-2-butenoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.9146999999999998 | RDKit |
| 1.9147 | RDKit | |
| 2.09 | chempirical lib | |
| Molar Refractivity | 50.204000000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 188.086870902 g/mol | RDKit |
| Boiling Point | 57-59 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 188.30 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
