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Molecule
2-Ethylhexyl (2-Ethylhexyl)Phosphonate
CAS: 14802-03-0 · C16H35O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14802-03-0
- Molecular Formula
- C16H35O3P
- Molecular Mass
- 306.43 g/mol
Identifiers
CAS Registry Number
14802-03-0
SMILES
CCCCC(CC)COP(=O)(O)CC(CC)CCCC
InChI Key
ZDFBXXSHBTVQMB-UHFFFAOYSA-N
InChI
InChI=1S/C16H35O3P/c1-5-9-11-15(7-3)13-19-20(17,18)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)
Names and Synonyms
- 2-Ethylhexyl (2-Ethylhexyl)Phosphonate Systematic Name
- Phosphonic acid, P-(2-ethylhexyl)-, mono(2-ethylhexyl) ester Synonym
- Phosphonic acid, (2-ethylhexyl)-, mono(2-ethylhexyl) ester Synonym
- 1-Hexanol, 2-ethyl-, (2-ethylhexyl)phosphonate Synonym
- Mono(2-ethylhexyl) 2-ethylhexylphosphonate Synonym
- (2-Ethylhexyl)phosphonic acid mono(2-ethylhexyl) ester Synonym
- 2-Ethylhexyl (2-ethylhexyl)phosphonate Synonym
- P 507 Synonym
- PC 88A Synonym
- HEHEHP Synonym
- 2-Ethylhexyl hydrogen (2-ethylhexyl)phosphonate Synonym
- KSM 17 Synonym
- MOOP Synonym
- P507 Synonym
- 2-Ethylhexyl 2-ethylhexyphosphonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.43 g/mol | CAS Common Chemistry |
| 306.4270000000001 g/mol | RDKit | |
| 306.427 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(OCC(CC)CCCC)CC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H35O3P/c1-5-9-11-15(7-3)13-19-20(17,18)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=ZDFBXXSHBTVQMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethylhexyl (2-ethylhexyl)phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 5.621200000000006 | RDKit |
| 5.6212 | RDKit | |
| 6.04 | chempirical lib | |
| Molar Refractivity | 87.25630000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 306.23238161 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 306.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H35O3P.
