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Diethyl P-2-Propen-1-Ylphosphonate
CAS: 1067-87-4 | C7H15O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1067-87-4
Molecular Formula:
C7H15O3P
Molecular Mass:
178.17 g/mol
Names and Synonyms:
Diethyl P-2-Propen-1-Ylphosphonate
Phosphonic acid, P-2-propen-1-yl-, diethyl ester
Phosphonic acid, allyl-, diethyl ester
Phosphonic acid, 2-propenyl-, diethyl ester
Diethyl P-2-propen-1-ylphosphonate
Diethyl allylphosphonate
Diethyl α-allylphosphonate
Diethyl prop-2-enylphosphonate
3-Diethoxyphosphorylprop-1-ene
Identifiers:
SMILES:
C=CCP(=O)(OCC)OCC
InChI:
InChI=1S/C7H15O3P/c1-4-7-11(8,9-5-2)10-6-3/h4H,1,5-7H2,2-3H3
Key Properties
Boiling Point
96.5-97.0 °C @ Press: 11 Torr
CAS Common Chemistry
Density
1.04 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 | 178.17 g/mol | CAS Common Chemistry |
| 178.16799999999998 g/mol | RDKit | |
| 178.07588097 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0362 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Boiling Point | 96.5-97.0 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C7H15O3P/c1-4-7-11(8,9-5-2)10-6-3/h4H,1,5-7H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YPJHXRAHMUKXAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-2-propen-1-ylphosphonate | 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 | 2.4385000000000003 | RDKit |
| Molar Refractivity | 45.92250000000003 | RDKit |
