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Phosphorous Acid, Bis(2-Ethylhexyl) Phenyl Ester
CAS: 3164-60-1 | C22H39O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3164-60-1
Molecular Formula:
C22H39O3P
Molecular Mass:
382.53 g/mol
Names and Synonyms:
Phosphorous Acid, Bis(2-Ethylhexyl) Phenyl Ester
Phosphorous acid, bis(2-ethylhexyl) phenyl ester
Di-2-Ethylhexyl phenyl phosphite
Bis(2-ethylhexyl) phenyl phosphite
Identifiers:
SMILES:
CCCCC(CC)COP(OCC(CC)CCCC)Oc1ccccc1
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
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 | 382.53 g/mol | CAS Common Chemistry |
| 382.5250000000001 g/mol | RDKit | |
| 382.263681738 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 |
| Molar Refractivity | 112.50600000000009 | RDKit |
