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Molecule
Triethylborane
CAS: 97-94-9 · C6H15B
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97-94-9
- Molecular Formula
- C6H15B
- Molecular Mass
- 98.00 g/mol
Identifiers
CAS Registry Number
97-94-9
SMILES
CCB(CC)CC
InChI Key
LALRXNPLTWZJIJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H15B/c1-4-7(5-2)6-3/h4-6H2,1-3H3
Names and Synonyms
- Triethylborane Common Name
- Borane, triethyl- Synonym
- Triethylborane Synonym
- Triethylboron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.00 g/mol | CAS Common Chemistry |
| 97.99799999999999 g/mol | RDKit | |
| 98.12668088 g/mol | RDKit | |
| 97.998 g/mol | RDKit | |
| Density | 0.70 g/cm³ | CAS Common Chemistry |
| 0.697 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triethylborane | CAS Common Chemistry |
| Boiling Point | 95-96 °C | CAS Common Chemistry |
| Canonical SMILES | B(CC)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H15B/c1-4-7(5-2)6-3/h4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LALRXNPLTWZJIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -92.9 °C | CAS Common Chemistry |
| Name | Triethylborane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5409000000000006 | RDKit |
| 2.5409 | RDKit | |
| 2.71 | chempirical lib | |
| Molar Refractivity | 37.196999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 97.996 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 98.00 g/mol; density = 0.700 g/mL. Edit any field — others recompute live.
