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Propanedioic Acid, 1,3-Bis(Trimethylsilyl) Ester
CAS: 18457-04-0 | C9H20O4Si2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18457-04-0
Molecular Formula:
C9H20O4Si2
Molecular Mass:
248.43 g/mol
Names and Synonyms:
Propanedioic Acid, 1,3-Bis(Trimethylsilyl) Ester
Propanedioic acid, 1,3-bis(trimethylsilyl) ester
Malonic acid, bis(trimethylsilyl) ester
Propanedioic acid, bis(trimethylsilyl) ester
Silanol, trimethyl-, malonate (2:1)
Bis(trimethylsilyl) malonate
Identifiers:
SMILES:
C[Si](C)(C)OC(=O)CC(=O)O[Si](C)(C)C
InChI:
InChI=1S/C9H20O4Si2/c1-14(2,3)12-8(10)7-9(11)13-15(4,5)6/h7H2,1-6H3
Key Properties
Boiling Point
63-66 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
56 °C
CAS Common Chemistry
Density
0.97 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.43 g/mol | CAS Common Chemistry |
| 248.42699999999994 g/mol | RDKit | |
| 248.09001218000003 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.970 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 63-66 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O[Si](C)(C)C)CC(=O)O[Si](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H20O4Si2/c1-14(2,3)12-8(10)7-9(11)13-15(4,5)6/h7H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ATCKJLDGNXGLAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | Propanedioic acid, 1,3-bis(trimethylsilyl) ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 2.1327 | RDKit |
| Molar Refractivity | 63.49300000000003 | RDKit |
