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Molecule
Sodium 3-(Trimethylsilyl)Propionate-2,2,3,3-D4
CAS: 24493-21-8 · C6H14NaO2Si
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24493-21-8
- Molecular Formula
- C6H14NaO2Si
- Molecular Mass
- 173.28 g/mol
Identifiers
CAS Registry Number
24493-21-8
SMILES
[2H]C([2H])(C(=O)O)C([2H])([2H])[Si](C)(C)C.[Na]
InChI Key
LFURPMCPSFAXJY-HGFPCDIYSA-N
InChI
InChI=1S/C6H14O2Si.Na/c1-9(2,3)5-4-6(7)8;/h4-5H2,1-3H3,(H,7,8);/i4D2,5D2;
Names and Synonyms
- Sodium 3-(Trimethylsilyl)Propionate-2,2,3,3-D4 Synonym
- Propionic-2,2,3,3-d4 acid, 3-(trimethylsilyl)-, sodium salt (1:1) Synonym
- Propionic-2,2,3,3-d4 acid, 3-(trimethylsilyl)-, sodium salt Synonym
- Propanoic-2,2,3,3-d4 acid, 3-(trimethylsilyl)-, sodium salt Synonym
- Sodium 3-(trimethylsilyl)propionate-2,2,3,3-d4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.28 g/mol | CAS Common Chemistry |
| 173.27640711200002 g/mol | RDKit | |
| 173.091182482 g/mol | RDKit | |
| 173.2764 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CC[Si](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O2Si.Na/c1-9(2,3)5-4-6(7)8;/h4-5H2,1-3H3,(H,7,8);/i4D2,5D2; | CAS Common Chemistry |
| InChI Key | InChIKey=LFURPMCPSFAXJY-HGFPCDIYSA-N | CAS Common Chemistry |
| Name | Sodium 3-(trimethylsilyl)propionate-2,2,3,3-d4 | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.4184999999999999 | RDKit |
| 1.4185 | RDKit | |
| Molar Refractivity | 46.159800000000025 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 170.26 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 173.28 g/mol. Edit any field — others recompute live.
