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Molecule
1,3-Bis(3-Carboxypropyl)Tetramethyldisiloxane
CAS: 3353-68-2 · C12H26O5Si2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3353-68-2
- Molecular Formula
- C12H26O5Si2
- Molecular Mass
- 306.51 g/mol
Identifiers
CAS Registry Number
3353-68-2
SMILES
C[Si](C)(CCCC(=O)O)O[Si](C)(C)CCCC(=O)O
InChI Key
DNNFJTRYBMVMPE-UHFFFAOYSA-N
InChI
InChI=1S/C12H26O5Si2/c1-18(2,9-5-7-11(13)14)17-19(3,4)10-6-8-12(15)16/h5-10H2,1-4H3,(H,13,14)(H,15,16)
Names and Synonyms
- 1,3-Bis(3-Carboxypropyl)Tetramethyldisiloxane Synonym
- Butanoic acid, 4,4′-(1,1,3,3-tetramethyl-1,3-disiloxanediyl)bis- Synonym
- 6-Oxa-5,7-disilaundecanedioic acid, 5,5,7,7-tetramethyl- Synonym
- 4,4′-(1,1,3,3-Tetramethyl-1,3-disiloxanediyl)bis[butanoic acid] Synonym
- 4,6-Disila-5-oxanonane-1,9-dicarboxylic acid, 4,4,6,6-tetramethyl- Synonym
- 1,3-Bis(3-carboxypropyl)tetramethyldisiloxane Synonym
- 1,3-Bis(3-carboxypropyl)-1,1,3,3-tetramethyldisiloxane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.51 g/mol | CAS Common Chemistry |
| 306.50700000000006 g/mol | RDKit | |
| 306.507 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC[Si](O[Si](C)(C)CCCC(=O)O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H26O5Si2/c1-18(2,9-5-7-11(13)14)17-19(3,4)10-6-8-12(15)16/h5-10H2,1-4H3,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=DNNFJTRYBMVMPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-49 °C | CAS Common Chemistry |
| Name | 1,3-Bis(3-carboxypropyl)tetramethyldisiloxane | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.83 Ų | RDKit |
| LogP | 3.142800000000001 | RDKit |
| 3.1428 | RDKit | |
| 3.37 | chempirical lib | |
| Molar Refractivity | 79.40260000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 306.13187699199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 306.51 g/mol. Edit any field — others recompute live.
