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Molecule
B-Hexylboronic Acid
CAS: 16343-08-1 · C6H15BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16343-08-1
- Molecular Formula
- C6H15BO2
- Molecular Mass
- 130.00 g/mol
Identifiers
CAS Registry Number
16343-08-1
SMILES
CCCCCCB(O)O
InChI Key
CXSYDLCMCLCOCA-UHFFFAOYSA-N
InChI
InChI=1S/C6H15BO2/c1-2-3-4-5-6-7(8)9/h8-9H,2-6H2,1H3
Names and Synonyms
- B-Hexylboronic Acid Synonym
- Boronic acid, B-hexyl- Synonym
- 1-Hexaneboronic acid Synonym
- Boronic acid, hexyl- Synonym
- B-Hexylboronic acid Synonym
- Hexylboronic acid Synonym
- NSC 518338 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.00 g/mol | CAS Common Chemistry |
| 129.996 g/mol | RDKit | |
| 130.11651012000002 g/mol | RDKit | |
| Canonical SMILES | OB(O)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H15BO2/c1-2-3-4-5-6-7(8)9/h8-9H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CXSYDLCMCLCOCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-90 °C | CAS Common Chemistry |
| Name | B-Hexylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.0394999999999999 | RDKit |
| 1.0395 | RDKit | |
| Molar Refractivity | 39.1406 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 129.994 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 130.00 g/mol. Edit any field — others recompute live.
