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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 Mass:
127.98 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+
Key Properties
Melting Point
90-93 °C
CAS Common Chemistry
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 | 127.98 g/mol | CAS Common Chemistry |
| 127.97999999999996 g/mol | RDKit | |
| 128.10086005600002 g/mol | RDKit | |
| Canonical SMILES | OB(O)C=CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13BO2/c1-2-3-4-5-6-7(8)9/h5-6,8-9H,2-4H2,1H3/b6-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=GWFKSQSXNUNYAC-AATRIKPKSA-N | CAS Common Chemistry |
| Melting Point | 90-93 °C | CAS Common Chemistry |
| Name | B-(1E)-1-Hexenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.7447999999999999 | RDKit |
| Molar Refractivity | 38.8566 | RDKit |
