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Diethylmethoxyborane
CAS: 7397-46-8 | C5H13BO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7397-46-8
Molecular Formula:
C5H13BO
Molecular Weight:
99.96999999999998 g/mol
Names and Synonyms:
Diethylmethoxyborane
Borinic acid, B,B-diethyl-, methyl ester
Borinic acid, diethyl-, methyl ester
Methoxydiethylborane
Diethylmethoxyborane
Methyl diethylborinate
Diethylboron methoxide
Identifiers:
SMILES:
CCB(CC)OC
InChI:
InChI=1S/C5H13BO/c1-4-6(5-2)7-3/h4-5H2,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 99.97 g/mol | Legacy Database |
| cas-boiling-point | 89-90 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O(B(CC)CC)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H13BO/c1-4-6(5-2)7-3/h4-5H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FESAXEDIWWXCNG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Diethylmethoxyborane None | Legacy Database |
| LogP | 1.6641 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 99.96999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.105945436 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.72499999999999 | RDKit |
