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Molecule
(Trimethylsilyl)Acetic Acid
CAS: 2345-38-2 · C5H12O2Si
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2345-38-2
- Molecular Formula
- C5H12O2Si
- Molecular Mass
- 132.23 g/mol
Identifiers
CAS Registry Number
2345-38-2
SMILES
C[Si](C)(C)CC(=O)O
InChI Key
JDMMZVAKMAONFU-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O2Si/c1-8(2,3)4-5(6)7/h4H2,1-3H3,(H,6,7)
Names and Synonyms
- (Trimethylsilyl)Acetic Acid Common Name
- Acetic acid, 2-(trimethylsilyl)- Synonym
- Acetic acid, (trimethylsilyl)- Synonym
- 2-(Trimethylsilyl)acetic acid Synonym
- (Trimethylsilyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.23 g/mol | CAS Common Chemistry |
| 132.23499999999999 g/mol | RDKit | |
| 132.235 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C[Si](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O2Si/c1-8(2,3)4-5(6)7/h4H2,1-3H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=JDMMZVAKMAONFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40-42 °C | CAS Common Chemistry |
| Name | (Trimethylsilyl)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.4092 | RDKit |
| Molar Refractivity | 35.78879999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 132.06065615400001 g/mol | RDKit |
| Boiling Point | 90-905 °C @ 10 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
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MW = 132.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O2Si.
