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Molecule
Tris(2-Methylpropyl) Phosphite
CAS: 1606-96-8 · C12H27O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1606-96-8
- Molecular Formula
- C12H27O3P
- Molecular Mass
- 250.32 g/mol
Identifiers
CAS Registry Number
1606-96-8
SMILES
CC(C)COP(OCC(C)C)OCC(C)C
InChI Key
NURJXHUITUPBOD-UHFFFAOYSA-N
InChI
InChI=1S/C12H27O3P/c1-10(2)7-13-16(14-8-11(3)4)15-9-12(5)6/h10-12H,7-9H2,1-6H3
Names and Synonyms
- Tris(2-Methylpropyl) Phosphite Common Name
- Phosphorous acid, tris(2-methylpropyl) ester Synonym
- Phosphorous acid, triisobutyl ester Synonym
- Isobutyl phosphite ((C4H9O)3P) Synonym
- Tris(2-methylpropyl) phosphite Synonym
- Triisobutyl phosphite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.32 g/mol | CAS Common Chemistry |
| 250.31899999999996 g/mol | RDKit | |
| 250.319 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.906 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O(P(OCC(C)C)OCC(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H27O3P/c1-10(2)7-13-16(14-8-11(3)4)15-9-12(5)6/h10-12H,7-9H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NURJXHUITUPBOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tris(2-methylpropyl) phosphite | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 4.231100000000004 | RDKit |
| 4.2311 | RDKit | |
| 4.48 | chempirical lib | |
| Molar Refractivity | 69.29000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 250.169781354 g/mol | RDKit |
| Boiling Point | 110 °C @ 10 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 = 250.32 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
