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Molecule
B-(1E)-1-Hexenylboronic Acid
CAS: 42599-18-8 · C6H13BO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42599-18-8
- Molecular Formula
- C6H13BO2
- Molecular Mass
- 127.98 g/mol
Identifiers
CAS Registry Number
42599-18-8
SMILES
CCCC/C=C/B(O)O
InChI Key
GWFKSQSXNUNYAC-AATRIKPKSA-N
InChI
InChI=1S/C6H13BO2/c1-2-3-4-5-6-7(8)9/h5-6,8-9H,2-4H2,1H3/b6-5+
Names and Synonyms
- B-(1E)-1-Hexenylboronic Acid Synonym
- Boronic acid, B-(1E)-1-hexenyl- Synonym
- Boronic acid, 1-hexenyl-, (E)- Synonym
- Boronic acid, (1E)-1-hexenyl- Synonym
- B-(1E)-1-Hexenylboronic acid Synonym
- trans-1-Hexenylboronic acid Synonym
- (E)-1-Hexenylboronic acid Synonym
- [(1E)-1-hexenyl]boronic acid Synonym
- trans-1-Hexen-1-ylboronic acid Synonym
- (E)-1-Hexen-1-ylboronic acid Synonym
- ((1E)-Hex-1-en-1-yl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.98 g/mol | CAS Common Chemistry |
| 127.97999999999996 g/mol | RDKit | |
| 128.10086005600002 g/mol | RDKit | |
| Canonical SMILES | OB(O)C=CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13BO2/c1-2-3-4-5-6-7(8)9/h5-6,8-9H,2-4H2,1H3/b6-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=GWFKSQSXNUNYAC-AATRIKPKSA-N | CAS Common Chemistry |
| Melting Point | 90-93 °C | CAS Common Chemistry |
| Name | B-(1E)-1-Hexenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.7447999999999999 | RDKit |
| 0.7448 | RDKit | |
| Molar Refractivity | 38.8566 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 127.978 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 127.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13BO2.
