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Molecule
1,3,2-Dioxaborolane, 2,2′-[(1Z)-1-Pentyl-1,2-Ethenediyl]Bis[4,4,5,5-Tetramethyl-
CAS: 307531-74-4 · C19H36B2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 307531-74-4
- Molecular Formula
- C19H36B2O4
- Molecular Mass
- 350.12 g/mol
Identifiers
CAS Registry Number
307531-74-4
SMILES
CCCCC/C(=CB1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
InChI Key
KBMWLQPDFRGVTD-CCEZHUSRSA-N
InChI
InChI=1S/C19H36B2O4/c1-10-11-12-13-15(21-24-18(6,7)19(8,9)25-21)14-20-22-16(2,3)17(4,5)23-20/h14H,10-13H2,1-9H3/b15-14+
Names and Synonyms
- 1,3,2-Dioxaborolane, 2,2′-[(1Z)-1-Pentyl-1,2-Ethenediyl]Bis[4,4,5,5-Tetramethyl- Synonym
- 1,3,2-Dioxaborolane, 2,2′-[(1Z)-1-pentyl-1,2-ethenediyl]bis[4,4,5,5-tetramethyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.12 g/mol | CAS Common Chemistry |
| 350.11700000000013 g/mol | RDKit | |
| 350.27997043199997 g/mol | RDKit | |
| 350.117 g/mol | RDKit | |
| Canonical SMILES | O1B(OC(C)(C)C1(C)C)C=C(B2OC(C)(C)C(O2)(C)C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H36B2O4/c1-10-11-12-13-15(21-24-18(6,7)19(8,9)25-21)14-20-22-16(2,3)17(4,5)23-20/h14H,10-13H2,1-9H3/b15-14+ | CAS Common Chemistry |
| InChI Key | InChIKey=KBMWLQPDFRGVTD-CCEZHUSRSA-N | CAS Common Chemistry |
| Name | 1,3,2-Dioxaborolane, 2,2′-[(1Z)-1-pentyl-1,2-ethenediyl]bis[4,4,5,5-tetramethyl- | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 36.92 Ų | RDKit |
| LogP | 4.755900000000005 | RDKit |
| 4.7559 | RDKit | |
| Molar Refractivity | 104.38900000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8947 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 350.113 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 350.12 g/mol. Edit any field — others recompute live.
