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Molecule
4,4,4′,4′,6,6,6′,6′-Octamethyl-2,2′-Bi-1,3,2-Dioxaborinane
CAS: 230299-46-4 · C14H28B2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 230299-46-4
- Molecular Formula
- C14H28B2O4
- Molecular Mass
- 282.00 g/mol
Identifiers
CAS Registry Number
230299-46-4
SMILES
CC1(C)CC(C)(C)OB(B2OC(C)(C)CC(C)(C)O2)O1
InChI Key
CZLUUPDJUFXXHF-UHFFFAOYSA-N
InChI
InChI=1S/C14H28B2O4/c1-11(2)9-12(3,4)18-15(17-11)16-19-13(5,6)10-14(7,8)20-16/h9-10H2,1-8H3
Names and Synonyms
- 4,4,4′,4′,6,6,6′,6′-Octamethyl-2,2′-Bi-1,3,2-Dioxaborinane Systematic Name
- 2,2′-Bi-1,3,2-dioxaborinane, 4,4,4′,4′,6,6,6′,6′-octamethyl- Synonym
- 4,4,4′,4′,6,6,6′,6′-Octamethyl-2,2′-bi-1,3,2-dioxaborinane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.00 g/mol | CAS Common Chemistry |
| 281.998 g/mol | RDKit | |
| 282.21737017600003 g/mol | RDKit | |
| Canonical SMILES | O1B(OC(C)(C)CC1(C)C)B2OC(C)(C)CC(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H28B2O4/c1-11(2)9-12(3,4)18-15(17-11)16-19-13(5,6)10-14(7,8)20-16/h9-10H2,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CZLUUPDJUFXXHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4,4′,4′,6,6,6′,6′-Octamethyl-2,2′-bi-1,3,2-dioxaborinane | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 36.92 Ų | RDKit |
| LogP | 3.0294000000000016 | RDKit |
| 3.0294 | RDKit | |
| Molar Refractivity | 81.39800000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 281.994 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 282.00 g/mol. Edit any field — others recompute live.
