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Diethyl Ethylphosphonate
CAS: 78-38-6 | C6H15O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-38-6
Molecular Formula:
C6H15O3P
Molecular Mass:
166.16 g/mol
Names and Synonyms:
Diethyl Ethylphosphonate
Phosphonic acid, P-ethyl-, diethyl ester
Phosphonic acid, ethyl-, diethyl ester
Diethyl ethylphosphonate
Diethyl ethanephosphonate
Diethoxyethylphosphine oxide
Amgard V 490
Ethyldiethoxyphosphine oxide
Antiblaze 75
NSC 2671
Antiblaze V 490
Ethyldiethylphosphonic acid
DEEP
Albemarle V 490
Identifiers:
SMILES:
CCOP(=O)(CC)OCC
InChI:
InChI=1S/C6H15O3P/c1-4-8-10(7,6-3)9-5-2/h4-6H2,1-3H3
Key Properties
Boiling Point
198 °C @ Press: 760 Torr
CAS Common Chemistry
Density
1.03 g/cm³
CAS Common Chemistry
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 | 166.16 g/mol | CAS Common Chemistry |
| 166.15699999999998 g/mol | RDKit | |
| 166.07588097 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0259 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 198 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H15O3P/c1-4-8-10(7,6-3)9-5-2/h4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AATNZNJRDOVKDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl ethylphosphonate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.2724 | RDKit |
| Molar Refractivity | 41.39950000000001 | RDKit |
