Back to Search
B-(1E)-1-Hexenylboronic Acid
CAS: 42599-18-8 | C6H13BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42599-18-8
Molecular Formula:
C6H13BO2
Molecular Weight:
127.97999999999996 g/mol
Names and Synonyms:
B-(1E)-1-Hexenylboronic Acid
Boronic acid, B-(1E)-1-hexenyl-
Boronic acid, 1-hexenyl-, (E)-
Boronic acid, (1E)-1-hexenyl-
B-(1E)-1-Hexenylboronic acid
trans-1-Hexenylboronic acid
(E)-1-Hexenylboronic acid
[(1E)-1-hexenyl]boronic acid
trans-1-Hexen-1-ylboronic acid
(E)-1-Hexen-1-ylboronic acid
((1E)-Hex-1-en-1-yl)boronic acid
Identifiers:
SMILES:
CCCC/C=C/B(O)O
InChI:
InChI=1S/C6H13BO2/c1-2-3-4-5-6-7(8)9/h5-6,8-9H,2-4H2,1H3/b6-5+
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 | 127.98 g/mol | Legacy Database |
| cas-canonical-smile | OB(O)C=CCCCC None | Legacy Database |
| cas-inchi | InChI=1S/C6H13BO2/c1-2-3-4-5-6-7(8)9/h5-6,8-9H,2-4H2,1H3/b6-5+ None | Legacy Database |
| cas-inchi-key | InChIKey=GWFKSQSXNUNYAC-AATRIKPKSA-N None | Legacy Database |
| cas-melting-point | 90-93 °C None | Legacy Database |
| cas-name | B-(1E)-1-Hexenylboronic acid None | Legacy Database |
| LogP | 0.7447999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.97999999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.10086005600002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.8566 | RDKit |
