Back to Search
Tributylphosphine
CAS: 998-40-3 | C12H27P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
998-40-3
Molecular Formula:
C12H27P
Molecular Mass:
202.32 g/mol
Names and Synonyms:
Tributylphosphine
Phosphine, tributyl-
Tributylphosphine
Tri-n-butylphosphine
NSC 91700
TBP
Hishicolin P 4
Identifiers:
SMILES:
CCCCP(CCCC)CCCC
InChI:
InChI=1S/C12H27P/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3
Key Properties
Boiling Point
149.5 °C @ Press: 12 Torr
CAS Common Chemistry
Density
0.81 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 | 202.32 g/mol | CAS Common Chemistry |
| 202.32199999999995 g/mol | RDKit | |
| 202.185037494 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8118 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tributylphosphine | CAS Common Chemistry |
| Boiling Point | 149.5 °C @ Press: 12 Torr | 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 |
| Molar Refractivity | 66.24500000000006 | RDKit |
