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Molecule
Tri-Tert-Butylphosphine
CAS: 13716-12-6 · C12H27P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13716-12-6
- Molecular Formula
- C12H27P
- Molecular Mass
- 202.32 g/mol
Identifiers
CAS Registry Number
13716-12-6
SMILES
CC(C)(C)P(C(C)(C)C)C(C)(C)C
InChI Key
BWHDROKFUHTORW-UHFFFAOYSA-N
InChI
InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3
Names and Synonyms
- Tri-Tert-Butylphosphine Common Name
- Phosphine, tris(1,1-dimethylethyl)- Synonym
- Phosphine, tri-tert-butyl- Synonym
- Tris(1,1-dimethylethyl)phosphine Synonym
- Tri-tert-butylphosphine Synonym
- Tris(tert-butyl)phosphine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.32 g/mol | CAS Common Chemistry |
| 202.32199999999997 g/mol | RDKit | |
| 202.322 g/mol | RDKit | |
| Canonical SMILES | P(C(C)(C)C)(C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BWHDROKFUHTORW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 19-23 °C | CAS Common Chemistry |
| Name | Tri-tert-butylphosphine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.863800000000005 | RDKit |
| 4.8638 | RDKit | |
| 5.34 | chempirical lib | |
| Molar Refractivity | 66.17900000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 202.185037494 g/mol | RDKit |
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 = 202.32 g/mol. Edit any field — others recompute live.
