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Molecule
B-Pentylboronic Acid
CAS: 4737-50-2 · C5H13BO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4737-50-2
- Molecular Formula
- C5H13BO2
- Molecular Mass
- 115.97 g/mol
Identifiers
CAS Registry Number
4737-50-2
SMILES
CCCCCB(O)O
InChI Key
ABWPXVJNCQKYDR-UHFFFAOYSA-N
InChI
InChI=1S/C5H13BO2/c1-2-3-4-5-6(7)8/h7-8H,2-5H2,1H3
Names and Synonyms
- B-Pentylboronic Acid Synonym
- Boronic acid, B-pentyl- Synonym
- 1-Pentaneboronic acid Synonym
- Boronic acid, pentyl- Synonym
- B-Pentylboronic acid Synonym
- Pentylboronic acid Synonym
- NSC 524968 Synonym
- n-Pentylboronicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.97 g/mol | CAS Common Chemistry |
| 115.96899999999998 g/mol | RDKit | |
| 116.100860056 g/mol | RDKit | |
| 115.969 g/mol | RDKit | |
| Canonical SMILES | OB(O)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H13BO2/c1-2-3-4-5-6(7)8/h7-8H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ABWPXVJNCQKYDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | B-Pentylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.6493999999999998 | RDKit |
| 0.6494 | RDKit | |
| Molar Refractivity | 34.52359999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 115.967 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 115.97 g/mol. Edit any field — others recompute live.
