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Triisobutyl Phosphate
CAS: 126-71-6 | C12H27O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
126-71-6
Molecular Formula:
C12H27O4P
Molecular Mass:
266.32 g/mol
Names and Synonyms:
Triisobutyl Phosphate
Phosphoric acid, tris(2-methylpropyl) ester
Phosphoric acid, triisobutyl ester
Isobutyl phosphate ((C4H9O)3PO)
Triisobutyl phosphate
Antifoam TIP
NSC 62222
Daiguard 400
Reomol TIBP
Identifiers:
SMILES:
CC(C)COP(=O)(OCC(C)C)OCC(C)C
InChI:
InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3
Key Properties
Boiling Point
264 °C
CAS Common Chemistry
Density
0.96 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 |
| 266.318 g/mol | RDKit | |
| 266.164695974 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9617 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 264 °C | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC(C)C)(OCC(C)C)OCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HRKAMJBPFPHCSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triisobutyl phosphate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 4.112300000000004 | RDKit |
| Molar Refractivity | 69.97650000000006 | RDKit |
