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Molecule
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
Identifiers
CAS Registry Number
126-73-8
SMILES
CCCCOP(=O)(OCCCC)OCCCC
InChI Key
STCOOQWBFONSKY-UHFFFAOYSA-N
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
Names and Synonyms
- Tributyl Phosphate Common Name
- Phosphoric acid tributyl ester Synonym
- Butyl phosphate ((BuO)3PO) Synonym
- Tributyl phosphate Synonym
- Celluphos 4 Synonym
- Tri-n-butyl phosphate Synonym
- TBP Synonym
- Disflamoll TB Synonym
- Tributoxyphosphine oxide Synonym
- TBPA Synonym
- Calloway 6814 Synonym
- NSC 8484 Synonym
- Phosflex 4 Synonym
- Phosphoric acid, tributyl ester Synonym
- Degressal SD 40 Synonym
- Moussex 941PL Synonym
- 941PL Synonym
- X 8054 Synonym
- DL 1157 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.32 g/mol | CAS Common Chemistry |
| 266.3179999999999 g/mol | RDKit | |
| 266.318 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.976 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tributyl_phosphate | 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 |
| 44.76 Ų | RDKit | |
| LogP | 4.544600000000004 | RDKit |
| 4.5446 | RDKit | |
| 4.19 | chempirical lib | |
| Molar Refractivity | 70.18650000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 266.164695974 g/mol | RDKit |
| Boiling Point | 177-178 °C @ 27 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 = 266.32 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H27O4P.
