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Molecule
Tributylphosphine
CAS: 998-40-3 · C12H27P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 998-40-3
- Molecular Formula
- C12H27P
- Molecular Mass
- 202.32 g/mol
Identifiers
CAS Registry Number
998-40-3
SMILES
CCCCP(CCCC)CCCC
InChI Key
TUQOTMZNTHZOKS-UHFFFAOYSA-N
InChI
InChI=1S/C12H27P/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3
Names and Synonyms
- Tributylphosphine Synonym
- Phosphine, tributyl- Synonym
- Tributylphosphine Synonym
- Tri-n-butylphosphine Synonym
- NSC 91700 Synonym
- TBP Synonym
- Hishicolin P 4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.32 g/mol | CAS Common Chemistry |
| 202.32199999999995 g/mol | RDKit | |
| 202.322 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8118 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tributylphosphine | CAS Common Chemistry |
| Canonical SMILES | P(CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H27P/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TUQOTMZNTHZOKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tributylphosphine | 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 | 4.868600000000004 | RDKit |
| 4.8686 | RDKit | |
| 5.34 | chempirical lib | |
| Molar Refractivity | 66.24500000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 202.185037494 g/mol | RDKit |
| Boiling Point | 149.5 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 202.32 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H27P.
