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Molecule
Propanedioic Acid, 1,3-Bis(Trimethylsilyl) Ester
CAS: 18457-04-0 · C9H20O4Si2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18457-04-0
- Molecular Formula
- C9H20O4Si2
- Molecular Mass
- 248.43 g/mol
Identifiers
CAS Registry Number
18457-04-0
SMILES
C[Si](C)(C)OC(=O)CC(=O)O[Si](C)(C)C
InChI Key
ATCKJLDGNXGLAO-UHFFFAOYSA-N
InChI
InChI=1S/C9H20O4Si2/c1-14(2,3)12-8(10)7-9(11)13-15(4,5)6/h7H2,1-6H3
Names and Synonyms
- Propanedioic Acid, 1,3-Bis(Trimethylsilyl) Ester Systematic Name
- Propanedioic acid, 1,3-bis(trimethylsilyl) ester Synonym
- Malonic acid, bis(trimethylsilyl) ester Synonym
- Propanedioic acid, bis(trimethylsilyl) ester Synonym
- Silanol, trimethyl-, malonate (2:1) Synonym
- Bis(trimethylsilyl) malonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.43 g/mol | CAS Common Chemistry |
| 248.42699999999994 g/mol | RDKit | |
| 248.427 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.970 g/cm3 | 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 |
| 52.6 Ų | RDKit | |
| LogP | 2.1327 | RDKit |
| Molar Refractivity | 63.49300000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 248.09001218000003 g/mol | RDKit |
| Boiling Point | 63-66 °C @ 1 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 = 248.43 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
