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Tributylphosphine Oxide
CAS: 814-29-9 | C12H27OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
814-29-9
Molecular Formula:
C12H27OP
Molecular Mass:
218.32 g/mol
Names and Synonyms:
Tributylphosphine Oxide
Phosphine oxide, tributyl-
Tributylphosphine oxide
Butyphos
Trisbutylphosphine oxide
TBPO
NSC 41935
NSC 65484
1-Dibutylphosphorylbutane
1-(Dibutylphosphoryl)butane
Identifiers:
SMILES:
CCCCP(=O)(CCCC)CCCC
InChI:
InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3
Key Properties
Boiling Point
300 °C
CAS Common Chemistry
Melting Point
64 °C
CAS Common Chemistry
Density
0.85 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 | 218.32 g/mol | CAS Common Chemistry |
| 218.3209999999999 g/mol | RDKit | |
| 218.17995211399997 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8480 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 300 °C | CAS Common Chemistry |
| Canonical SMILES | O=P(CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MNZAKDODWSQONA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64 °C | CAS Common Chemistry |
| Name | Tributylphosphine oxide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.749800000000005 | RDKit |
| Molar Refractivity | 66.93150000000006 | RDKit |
