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2-Ethylhexyl (2-Ethylhexyl)Phosphonate
CAS: 14802-03-0 | C16H35O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14802-03-0
Molecular Formula:
C16H35O3P
Molecular Mass:
306.43 g/mol
Names and Synonyms:
2-Ethylhexyl (2-Ethylhexyl)Phosphonate
Phosphonic acid, P-(2-ethylhexyl)-, mono(2-ethylhexyl) ester
Phosphonic acid, (2-ethylhexyl)-, mono(2-ethylhexyl) ester
1-Hexanol, 2-ethyl-, (2-ethylhexyl)phosphonate
Mono(2-ethylhexyl) 2-ethylhexylphosphonate
(2-Ethylhexyl)phosphonic acid mono(2-ethylhexyl) ester
2-Ethylhexyl (2-ethylhexyl)phosphonate
P 507
PC 88A
HEHEHP
2-Ethylhexyl hydrogen (2-ethylhexyl)phosphonate
KSM 17
MOOP
P507
2-Ethylhexyl 2-ethylhexyphosphonate
Identifiers:
SMILES:
CCCCC(CC)COP(=O)(O)CC(CC)CCCC
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)
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 | 306.43 g/mol | CAS Common Chemistry |
| 306.4270000000001 g/mol | RDKit | |
| 306.23238161 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 |
| Molar Refractivity | 87.25630000000007 | RDKit |
