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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
Loading 3D structure...
Basic Information
CAS Registry Number:
230299-46-4
Molecular Formula:
C14H28B2O4
Molecular Mass:
282.00 g/mol
Names and Synonyms:
4,4,4′,4′,6,6,6′,6′-Octamethyl-2,2′-Bi-1,3,2-Dioxaborinane
2,2′-Bi-1,3,2-dioxaborinane, 4,4,4′,4′,6,6,6′,6′-octamethyl-
4,4,4′,4′,6,6,6′,6′-Octamethyl-2,2′-bi-1,3,2-dioxaborinane
Identifiers:
SMILES:
CC1(C)CC(C)(C)OB(B2OC(C)(C)CC(C)(C)O2)O1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
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 | 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 |
| Molar Refractivity | 81.39800000000007 | RDKit |
