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Molecule
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
Identifiers
CAS Registry Number
126-71-6
SMILES
CC(C)COP(=O)(OCC(C)C)OCC(C)C
InChI Key
HRKAMJBPFPHCSD-UHFFFAOYSA-N
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
Names and Synonyms
- Triisobutyl Phosphate Common Name
- Phosphoric acid, tris(2-methylpropyl) ester Synonym
- Phosphoric acid, triisobutyl ester Synonym
- Isobutyl phosphate ((C4H9O)3PO) Synonym
- Triisobutyl phosphate Synonym
- Antifoam TIP Synonym
- NSC 62222 Synonym
- Daiguard 400 Synonym
- Reomol TIBP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.32 g/mol | CAS Common Chemistry |
| 266.318 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9617 g/cm3 @ 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 |
| 44.76 Ų | RDKit | |
| LogP | 4.112300000000004 | RDKit |
| 4.1123 | RDKit | |
| 4.19 | chempirical lib | |
| Molar Refractivity | 69.97650000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 266.164695974 g/mol | RDKit |
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
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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 = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H27O4P.
