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Tributyl Phosphate
CAS: 126-73-8 | C12H27O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
126-73-8
Molecular Formula:
C12H27O4P
Molecular Mass:
266.32 g/mol
Names and Synonyms:
Tributyl Phosphate
Phosphoric acid tributyl ester
Butyl phosphate ((BuO)3PO)
Tributyl phosphate
Celluphos 4
Tri-n-butyl phosphate
TBP
Disflamoll TB
Tributoxyphosphine oxide
TBPA
Calloway 6814
NSC 8484
Phosflex 4
Phosphoric acid, tributyl ester
Degressal SD 40
Moussex 941PL
941PL
X 8054
DL 1157
Identifiers:
SMILES:
CCCCOP(=O)(OCCCC)OCCCC
InChI:
InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
Key Properties
Boiling Point
177-178 °C @ Press: 27 Torr
CAS Common Chemistry
Melting Point
<-80 °C
CAS Common Chemistry
Density
0.98 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 | 266.32 g/mol | CAS Common Chemistry |
| 266.3179999999999 g/mol | RDKit | |
| 266.164695974 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.976 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tributyl_phosphate | CAS Common Chemistry |
| Boiling Point | 177-178 °C @ Press: 27 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCCCC)(OCCCC)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STCOOQWBFONSKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-80 °C | CAS Common Chemistry |
| Name | Tributyl phosphate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 4.544600000000004 | RDKit |
| Molar Refractivity | 70.18650000000007 | RDKit |
