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Molecule
Dioctyl Phenylphosphonate
CAS: 1754-47-8 · C22H39O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1754-47-8
- Molecular Formula
- C22H39O3P
- Molecular Mass
- 382.53 g/mol
Identifiers
CAS Registry Number
1754-47-8
SMILES
CCCCCCCCOP(=O)(OCCCCCCCC)c1ccccc1
InChI Key
HAKMAMKAFTZXOZ-UHFFFAOYSA-N
InChI
InChI=1S/C22H39O3P/c1-3-5-7-9-11-16-20-24-26(23,22-18-14-13-15-19-22)25-21-17-12-10-8-6-4-2/h13-15,18-19H,3-12,16-17,20-21H2,1-2H3
Names and Synonyms
- Dioctyl Phenylphosphonate Synonym
- Phosphonic acid, P-phenyl-, dioctyl ester Synonym
- Phosphonic acid, phenyl-, dioctyl ester Synonym
- Dioctyl phenylphosphonate Synonym
- Di-n-octyl phenylphosphonate Synonym
- DOPP Synonym
- NSC 3224 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 207 °C | CAS Common Chemistry |
| Molecular Mass | 382.53 g/mol | CAS Common Chemistry |
| 382.52500000000015 g/mol | RDKit | |
| 382.525 g/mol | RDKit | |
| Canonical SMILES | O=P(OCCCCCCCC)(OCCCCCCCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H39O3P/c1-3-5-7-9-11-16-20-24-26(23,22-18-14-13-15-19-22)25-21-17-12-10-8-6-4-2/h13-15,18-19H,3-12,16-17,20-21H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HAKMAMKAFTZXOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dioctyl phenylphosphonate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 7.259200000000008 | RDKit |
| 7.2592 | RDKit | |
| 7.06 | chempirical lib | |
| Molar Refractivity | 112.33850000000007 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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200 ppm
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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.
