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Molecule
Phosphorous Acid, Bis(2-Ethylhexyl) Phenyl Ester
CAS: 3164-60-1 · C22H39O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3164-60-1
- Molecular Formula
- C22H39O3P
- Molecular Mass
- 382.53 g/mol
Identifiers
CAS Registry Number
3164-60-1
SMILES
CCCCC(CC)COP(OCC(CC)CCCC)Oc1ccccc1
InChI Key
AAQUCXJJDQZZOJ-UHFFFAOYSA-N
InChI
InChI=1S/C22H39O3P/c1-5-9-14-20(7-3)18-23-26(25-22-16-12-11-13-17-22)24-19-21(8-4)15-10-6-2/h11-13,16-17,20-21H,5-10,14-15,18-19H2,1-4H3
Names and Synonyms
- Phosphorous Acid, Bis(2-Ethylhexyl) Phenyl Ester Systematic Name
- Phosphorous acid, bis(2-ethylhexyl) phenyl ester Synonym
- Di-2-Ethylhexyl phenyl phosphite Synonym
- Bis(2-ethylhexyl) phenyl phosphite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 382.53 g/mol | CAS Common Chemistry |
| 382.5250000000001 g/mol | RDKit | |
| 382.525 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=CC=CC1)P(OCC(CC)CCCC)OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H39O3P/c1-5-9-14-20(7-3)18-23-26(25-22-16-12-11-13-17-22)24-19-21(8-4)15-10-6-2/h11-13,16-17,20-21H,5-10,14-15,18-19H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AAQUCXJJDQZZOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphorous acid, bis(2-ethylhexyl) phenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 7.758300000000008 | RDKit |
| 7.7583 | RDKit | |
| 7.06 | chempirical lib | |
| Molar Refractivity | 112.50600000000009 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 382.263681738 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 382.53 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H39O3P.
