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2,2′-[1,3-Propanediylbis(Oxy)]Bis[1,3,2-Dioxaborinane]
CAS: 20905-35-5 | C9H18B2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20905-35-5
Molecular Formula:
C9H18B2O6
Molecular Mass:
243.86 g/mol
Names and Synonyms:
2,2′-[1,3-Propanediylbis(Oxy)]Bis[1,3,2-Dioxaborinane]
1,3,2-Dioxaborinane, 2,2′-[1,3-propanediylbis(oxy)]bis-
1,3-Propanediol, cyclic ester with boric acid (H3BO3), trimethylene ester
2,2′-[1,3-Propanediylbis(oxy)]bis[1,3,2-dioxaborinane]
2-[3-(1,3,2-Dioxaborinan-2-yloxy)propoxy]-1,3,2-dioxaborinane
Identifiers:
SMILES:
C1COB(OCCCOB2OCCCO2)OC1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 |
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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 | 243.86 g/mol | CAS Common Chemistry |
| 243.86099999999993 g/mol | RDKit | |
| 244.128949096 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 |
| LogP | 0.25329999999999986 | RDKit |
| Molar Refractivity | 61.07100000000004 | RDKit |
