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Molecule
B-Octylboronic Acid
CAS: 28741-08-4 · C8H19BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28741-08-4
- Molecular Formula
- C8H19BO2
- Molecular Mass
- 158.05 g/mol
Identifiers
CAS Registry Number
28741-08-4
SMILES
CCCCCCCCB(O)O
InChI Key
GKFRVXOKPXCXAK-UHFFFAOYSA-N
InChI
InChI=1S/C8H19BO2/c1-2-3-4-5-6-7-8-9(10)11/h10-11H,2-8H2,1H3
Names and Synonyms
- B-Octylboronic Acid Common Name
- Boronic acid, B-octyl- Synonym
- 1-Octaneboronic acid Synonym
- Boronic acid, octyl- Synonym
- B-Octylboronic acid Synonym
- Octylboronic acid Synonym
- 1-Octylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.05 g/mol | CAS Common Chemistry |
| 158.14781024799998 g/mol | RDKit | |
| Canonical SMILES | OB(O)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H19BO2/c1-2-3-4-5-6-7-8-9(10)11/h10-11H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GKFRVXOKPXCXAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | B-Octylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.8197 | RDKit |
| Molar Refractivity | 48.37460000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 158.048 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 = 158.05 g/mol. Edit any field — others recompute live.
