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Molecule
2,2′-[1,3-Propanediylbis(Oxy)]Bis[1,3,2-Dioxaborinane]
CAS: 20905-35-5 · C9H18B2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20905-35-5
- Molecular Formula
- C9H18B2O6
- Molecular Mass
- 243.86 g/mol
Identifiers
CAS Registry Number
20905-35-5
SMILES
C1COB(OCCCOB2OCCCO2)OC1
InChI Key
FZNHHPNJQSIEPT-UHFFFAOYSA-N
InChI
InChI=1S/C9H18B2O6/c1-4-12-10(13-5-1)16-8-3-9-17-11-14-6-2-7-15-11/h1-9H2
Names and Synonyms
- 2,2′-[1,3-Propanediylbis(Oxy)]Bis[1,3,2-Dioxaborinane] Synonym
- 1,3,2-Dioxaborinane, 2,2′-[1,3-propanediylbis(oxy)]bis- Synonym
- 1,3-Propanediol, cyclic ester with boric acid (H3BO3), trimethylene ester Synonym
- 2,2′-[1,3-Propanediylbis(oxy)]bis[1,3,2-dioxaborinane] Synonym
- 2-[3-(1,3,2-Dioxaborinan-2-yloxy)propoxy]-1,3,2-dioxaborinane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.86 g/mol | CAS Common Chemistry |
| 243.86099999999993 g/mol | RDKit | |
| 244.128949096 g/mol | RDKit | |
| 243.861 g/mol | RDKit | |
| Canonical SMILES | O(B1OCCCO1)CCCOB2OCCCO2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H18B2O6/c1-4-12-10(13-5-1)16-8-3-9-17-11-14-6-2-7-15-11/h1-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FZNHHPNJQSIEPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2′-[1,3-Propanediylbis(oxy)]bis[1,3,2-dioxaborinane] | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| 55.38 Ų | RDKit | |
| LogP | 0.25329999999999986 | RDKit |
| 0.2533 | RDKit | |
| Molar Refractivity | 61.07100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 243.857 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 243.86 g/mol. Edit any field — others recompute live.
