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Molecule
Triisopropyl Phosphite
CAS: 116-17-6 · C9H21O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 116-17-6
- Molecular Formula
- C9H21O3P
- Molecular Mass
- 208.24 g/mol
Identifiers
CAS Registry Number
116-17-6
SMILES
CC(C)OP(OC(C)C)OC(C)C
InChI Key
SJHCUXCOGGKFAI-UHFFFAOYSA-N
InChI
InChI=1S/C9H21O3P/c1-7(2)10-13(11-8(3)4)12-9(5)6/h7-9H,1-6H3
Names and Synonyms
- Triisopropyl Phosphite Common Name
- Phosphorous acid, tris(1-methylethyl) ester Synonym
- Phosphorous acid, triisopropyl ester Synonym
- Isopropyl phosphite ((C3H7O)3P) Synonym
- Triisopropyl phosphite Synonym
- Triisopropoxyphosphine Synonym
- Isopropyl phosphite Synonym
- Tri-2-propyl phosphite Synonym
- NSC 6516 Synonym
- Tris(isopropyl) phosphite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| InChI | InChI=1S/C9H21O3P/c1-7(2)10-13(11-8(3)4)12-9(5)6/h7-9H,1-6H3 | CAS Common Chemistry |
| Molecular Mass | 208.24 g/mol | CAS Common Chemistry |
| 208.23799999999997 g/mol | RDKit | |
| 208.238 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.914 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O(P(OC(C)C)OC(C)C)C(C)C | CAS Common Chemistry |
| InChI Key | InChIKey=SJHCUXCOGGKFAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triisopropyl phosphite | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 3.4883000000000024 | RDKit |
| 3.4883 | RDKit | |
| 3.31 | chempirical lib | |
| Molar Refractivity | 55.58300000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 208.122831162 g/mol | RDKit |
| Boiling Point | 87-88 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 208.24 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
