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Butylboronic Acid
CAS: 4426-47-5 | C4H11BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4426-47-5
Molecular Formula:
C4H11BO2
Molecular Weight:
101.94199999999998 g/mol
Names and Synonyms:
Butylboronic Acid
Boronic acid, B-butyl-
1-Butaneboronic acid
Butaneboronic acid
Boronic acid, butyl-
B-Butylboronic acid
Butylboronic acid
n-Butaneboronic acid
Butyldihydroxyborane
n-Butylboronic acid
1-Butylboronic acid
Identifiers:
SMILES:
CCCCB(O)O
InChI:
InChI=1S/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 101.94199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.085209992 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.2592999999999999 | RDKit |
| molecular_mass | 101.94 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| cas-canonical-smile | OB(O)CCCC None | Legacy Database |
| cas-density | 1.022 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QPKFVRWIISEVCW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 94-96 °C None | Legacy Database |
| cas-name | Butylboronic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.906599999999983 | RDKit |
