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L-Selectride
CAS: 38721-52-7 | C12H28BLi
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38721-52-7
Molecular Formula:
C12H28BLi
Molecular Mass:
190.11 g/mol
Names and Synonyms:
L-Selectride
Borate(1-), hydrotris(1-methylpropyl)-, lithium (1:1), (T-4)-
Borate(1-), hydrotris(1-methylpropyl)-, lithium, (T-4)-
Lithium tri-sec-butylborohydride
L-Selectride
Lithium tri-sec-butylhydroborate(1-)
Lithium tris(sec-butyl)borohydride
Lithium selectride
Lithium hydrotri-s-butylborate
Lithium tris(s-butyl)hydroborate(1-)
Lithium tri(s-butyl)borohydride
Identifiers:
SMILES:
CCC(C)[BH-](C(C)CC)C(C)CC.[Li+]
InChI:
InChI=1S/C12H28B.Li/c1-7-10(4)13(11(5)8-2)12(6)9-3;/h10-13H,7-9H2,1-6H3;/q-1;+1
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 | 190.11 g/mol | CAS Common Chemistry |
| 190.10899999999998 g/mol | RDKit | |
| 190.244410846 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/L-selectride | CAS Common Chemistry |
| Canonical SMILES | [Li+].[H-][B+3]([CH-](C)CC)([CH-](C)CC)[CH-](C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H28B.Li/c1-7-10(4)13(11(5)8-2)12(6)9-3;/h10-13H,7-9H2,1-6H3;/q-1;+1 | CAS Common Chemistry |
| InChI Key | InChIKey=ACJKNTZKEFMEAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lithium tri-sec-butylborohydride | CAS Common Chemistry |
| L-selectride | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.6177999999999997 | RDKit |
| Molar Refractivity | 66.29400000000005 | RDKit |
