Back to Search
Tris(2-Methylpropyl) Phosphite
CAS: 1606-96-8 | C12H27O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1606-96-8
Molecular Formula:
C12H27O3P
Molecular Mass:
250.32 g/mol
Names and Synonyms:
Tris(2-Methylpropyl) Phosphite
Phosphorous acid, tris(2-methylpropyl) ester
Phosphorous acid, triisobutyl ester
Isobutyl phosphite ((C4H9O)3P)
Tris(2-methylpropyl) phosphite
Triisobutyl phosphite
Identifiers:
SMILES:
CC(C)COP(OCC(C)C)OCC(C)C
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
Key Properties
Boiling Point
110 °C @ Press: 10 Torr
CAS Common Chemistry
Density
0.91 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 | 250.32 g/mol | CAS Common Chemistry |
| 250.31899999999996 g/mol | RDKit | |
| 250.169781354 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.906 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 110 °C @ Press: 10 Torr | 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 |
| Molar Refractivity | 69.29000000000006 | RDKit |
