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Diethyl Propylphosphonate
CAS: 18812-51-6 | C7H17O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18812-51-6
Molecular Formula:
C7H17O3P
Molecular Mass:
180.18 g/mol
Names and Synonyms:
Diethyl Propylphosphonate
Phosphonic acid, P-propyl-, diethyl ester
Phosphonic acid, propyl-, diethyl ester
Diethyl propylphosphonate
O,O-Diethyl propylphosphonate
Diethyl propanephosphonate
Diethoxypropylphosphine oxide
1-Diethoxyphosphorylpropane
Identifiers:
SMILES:
CCCP(=O)(OCC)OCC
InChI:
InChI=1S/C7H17O3P/c1-4-7-11(8,9-5-2)10-6-3/h4-7H2,1-3H3
Key Properties
Boiling Point
102 °C @ Press: 17 Torr
CAS Common Chemistry
Density
0.99 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 | 180.18 g/mol | CAS Common Chemistry |
| 180.18399999999997 g/mol | RDKit | |
| 180.09153103399998 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9937 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Boiling Point | 102 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H17O3P/c1-4-7-11(8,9-5-2)10-6-3/h4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RUIKOPXSCCGLOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl propylphosphonate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.6625000000000005 | RDKit |
| Molar Refractivity | 46.01650000000003 | RDKit |
