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(Trimethylsilyl)Acetic Acid
CAS: 2345-38-2 | C5H12O2Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2345-38-2
Molecular Formula:
C5H12O2Si
Molecular Weight:
132.23499999999999 g/mol
Names and Synonyms:
(Trimethylsilyl)Acetic Acid
(Trimethylsilyl)acetic acid
2-(Trimethylsilyl)acetic acid
Acetic acid, (trimethylsilyl)-
Acetic acid, 2-(trimethylsilyl)-
Identifiers:
SMILES:
C[Si](C)(C)CC(=O)O
InChI:
InChI=1S/C5H12O2Si/c1-8(2,3)4-5(6)7/h4H2,1-3H3,(H,6,7)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.23499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.06065615400001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4092 | RDKit |
| molecular_mass | 132.23 g/mol | Legacy Database |
| cas-boiling-point | 90-905 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C[Si](C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12O2Si/c1-8(2,3)4-5(6)7/h4H2,1-3H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=JDMMZVAKMAONFU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 40-42 °C None | Legacy Database |
| cas-name | (Trimethylsilyl)acetic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.78879999999999 | RDKit |
