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Trimethylsilylpropanoic Acid
CAS: 5683-30-7 | C6H14O2Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5683-30-7
Molecular Formula:
C6H14O2Si
Molecular Weight:
146.262 g/mol
Names and Synonyms:
Trimethylsilylpropanoic Acid
3-(Trimethylsilanyl)propionic acid
NSC 93018
Propanoic acid, 3-(trimethylsilyl)-
Propionic acid, 3-(trimethylsilyl)-
3-(Trimethylsilyl)propanoic acid
2-Silapentan-5-oic acid, 2,2-dimethyl-
3-(Trimethylsilyl)propionic acid
Identifiers:
SMILES:
C[Si](C)(C)CCC(=O)O
InChI:
InChI=1S/C6H14O2Si/c1-9(2,3)5-4-6(7)8/h4-5H2,1-3H3,(H,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.26 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Trimethylsilylpropanoic_acid None | Legacy Database |
| cas-boiling-point | 100 °C @ Press: 6 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CC[Si](C)(C)C None | Legacy Database |
| cas-density | 0.9196 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O2Si/c1-9(2,3)5-4-6(7)8/h4-5H2,1-3H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=NONFLFDSOSZQHR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 22 °C None | Legacy Database |
| cas-name | 3-(Trimethylsilyl)propionic acid None | Legacy Database |
| wikipedia-name | Trimethylsilylpropanoic acid None | Legacy Database |
| LogP | 1.7993 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.262 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.07630621799998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.405800000000006 | RDKit |
