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Molecule
Diethyl Propylphosphonate
CAS: 18812-51-6 · C7H17O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18812-51-6
- Molecular Formula
- C7H17O3P
- Molecular Mass
- 180.18 g/mol
Identifiers
CAS Registry Number
18812-51-6
SMILES
CCCP(=O)(OCC)OCC
InChI Key
RUIKOPXSCCGLOM-UHFFFAOYSA-N
InChI
InChI=1S/C7H17O3P/c1-4-7-11(8,9-5-2)10-6-3/h4-7H2,1-3H3
Names and Synonyms
- Diethyl Propylphosphonate Common Name
- Phosphonic acid, P-propyl-, diethyl ester Synonym
- Phosphonic acid, propyl-, diethyl ester Synonym
- Diethyl propylphosphonate Synonym
- O,O-Diethyl propylphosphonate Synonym
- Diethyl propanephosphonate Synonym
- Diethoxypropylphosphine oxide Synonym
- 1-Diethoxyphosphorylpropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.18 g/mol | CAS Common Chemistry |
| 180.18399999999997 g/mol | RDKit | |
| 180.184 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9937 g/cm3 @ 30 °C | 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 |
| 2.6625 | RDKit | |
| 2.53 | chempirical lib | |
| Molar Refractivity | 46.01650000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 180.09153103399998 g/mol | RDKit |
| Boiling Point | 102 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 180.18 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H17O3P.
