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Bis(Neopentyl Glycolato)Diboron
CAS: 201733-56-4 | C10H20B2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
201733-56-4
Molecular Formula:
C10H20B2O4
Molecular Mass:
225.89 g/mol
Names and Synonyms:
Bis(Neopentyl Glycolato)Diboron
2,2′-Bi-1,3,2-dioxaborinane, 5,5,5′,5′-tetramethyl-
5,5,5′,5′-Tetramethyl-2,2′-bi-1,3,2-dioxaborinane
Bis(neopentanediolato)diboron
Bis(neopentyl glycolato)diboron
5,5,5′,5′-tetramethyl-2,2′-bis(1,3,2-dioxaborinane)
2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
B2(Nep)2
Identifiers:
SMILES:
CC1(C)COB(B2OCC(C)(C)CO2)OC1
InChI:
InChI=1S/C10H20B2O4/c1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12/h5-8H2,1-4H3
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 | 225.89 g/mol | CAS Common Chemistry |
| 225.88999999999996 g/mol | RDKit | |
| 226.15476992 g/mol | RDKit | |
| Canonical SMILES | O1B(OCC(C)(C)C1)B2OCC(C)(C)CO2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H20B2O4/c1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12/h5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MDNDJMCSXOXBFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(neopentyl glycolato)diboron | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 1.1871999999999998 | RDKit |
| Molar Refractivity | 62.87800000000004 | RDKit |
