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Tributylborane
CAS: 122-56-5 | C12H27B
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-56-5
Molecular Formula:
C12H27B
Molecular Mass:
182.16 g/mol
Names and Synonyms:
Tributylborane
Borane, tributyl-
Tributylborane
Tri-n-butylboron
Tributylboron
Tri-n-butylborane
TBB
Identifiers:
SMILES:
CCCCB(CCCC)CCCC
InChI:
InChI=1S/C12H27B/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3
Key Properties
Boiling Point
209 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.83 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.16 g/mol | CAS Common Chemistry |
| 182.15999999999997 g/mol | RDKit | |
| 182.220581264 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8255 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 209 °C | CAS Common Chemistry |
| Canonical SMILES | B(CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H27B/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CMHHITPYCHHOGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Tributylborane | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.881500000000004 | RDKit |
| Molar Refractivity | 64.89900000000006 | RDKit |
