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Molecule
Butylboronic Acid
CAS: 4426-47-5 · C4H11BO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4426-47-5
- Molecular Formula
- C4H11BO2
- Molecular Mass
- 101.94199999999998 g/mol
Identifiers
CAS Registry Number
4426-47-5
SMILES
CCCCB(O)O
InChI Key
QPKFVRWIISEVCW-UHFFFAOYSA-N
InChI
InChI=1S/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3
Names and Synonyms
- Butylboronic Acid Synonym
- Boronic acid, B-butyl- Synonym
- 1-Butaneboronic acid Synonym
- Butaneboronic acid Synonym
- Boronic acid, butyl- Synonym
- B-Butylboronic acid Synonym
- Butylboronic acid Synonym
- n-Butaneboronic acid Synonym
- Butyldihydroxyborane Synonym
- n-Butylboronic acid Synonym
- 1-Butylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.022 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | OB(O)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QPKFVRWIISEVCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-96 °C | CAS Common Chemistry |
| Name | Butylboronic acid | CAS Common Chemistry |
| Molecular Mass | 101.94199999999998 g/mol | RDKit |
| 102.085209992 g/mol | RDKit | |
| 101.942 g/mol | RDKit | |
| 101.94 g/mol | chempirical lib | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.2592999999999999 | RDKit |
| 0.2593 | RDKit | |
| Molar Refractivity | 29.906599999999983 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 101.94 g/mol | CAS Common Chemistry |
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 = 101.94 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H11BO2.
