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2-Ethylhexyl Phosphate
CAS: 12645-31-7 | C8H21O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12645-31-7
Molecular Formula:
C8H21O5P
Molecular Mass:
228.23 g/mol
Names and Synonyms:
2-Ethylhexyl Phosphate
Phosphoric acid, 2-ethylhexyl ester
2-Ethylhexyl phosphate
2-Ethylhexyl acid phosphate
2EHAPO4
Phoslex A 8
Beycostat A 081
Hordaphos MDAH
JP 508
Sipophos 2EHP
AP 8
AP 8 (phosphate)
Maphos 10T
Servoxyl VPTZ 100
Hostaphat MDAH
Servoxyl VPDZ 100
Identifiers:
SMILES:
CCCCC(CC)CO.O=P(O)(O)O
InChI:
InChI=1S/C8H18O.H3O4P/c1-3-5-6-8(4-2)7-9;1-5(2,3)4/h8-9H,3-7H2,1-2H3;(H3,1,2,3,4)
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 | 228.23 g/mol | CAS Common Chemistry |
| 228.225 g/mol | RDKit | |
| 228.11266040200002 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)O.OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O.H3O4P/c1-3-5-6-8(4-2)7-9;1-5(2,3)4/h8-9H,3-7H2,1-2H3;(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=FZQYZMODYSBPES-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethylhexyl phosphate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| LogP | 1.2664999999999997 | RDKit |
| Molar Refractivity | 54.65470000000004 | RDKit |
