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Molecule
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
Identifiers
CAS Registry Number
38721-52-7
SMILES
CCC(C)[BH-](C(C)CC)C(C)CC.[Li+]
InChI Key
ACJKNTZKEFMEAK-UHFFFAOYSA-N
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
Names and Synonyms
- L-Selectride Synonym
- Borate(1-), hydrotris(1-methylpropyl)-, lithium (1:1), (T-4)- Synonym
- Borate(1-), hydrotris(1-methylpropyl)-, lithium, (T-4)- Synonym
- Lithium tri-sec-butylborohydride Synonym
- L-Selectride Synonym
- Lithium tri-sec-butylhydroborate(1-) Synonym
- Lithium tris(sec-butyl)borohydride Synonym
- Lithium selectride Synonym
- Lithium hydrotri-s-butylborate Synonym
- Lithium tris(s-butyl)hydroborate(1-) Synonym
- Lithium tri(s-butyl)borohydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.11 g/mol | CAS Common Chemistry |
| 190.244410846 g/mol | RDKit | |
| 190.109 g/mol | RDKit | |
| 192.123 g/mol | chempirical lib | |
| 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 |
| 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 |
| 1.6178 | RDKit | |
| Molar Refractivity | 66.29400000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 190.10899999999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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 = 190.11 g/mol. Edit any field — others recompute live.
