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Molecule
Diethyl P-2-Propen-1-Ylphosphonate
CAS: 1067-87-4 · C7H15O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1067-87-4
- Molecular Formula
- C7H15O3P
- Molecular Mass
- 178.17 g/mol
Identifiers
CAS Registry Number
1067-87-4
SMILES
C=CCP(=O)(OCC)OCC
InChI Key
YPJHXRAHMUKXAE-UHFFFAOYSA-N
InChI
InChI=1S/C7H15O3P/c1-4-7-11(8,9-5-2)10-6-3/h4H,1,5-7H2,2-3H3
Names and Synonyms
- Diethyl P-2-Propen-1-Ylphosphonate Common Name
- Phosphonic acid, P-2-propen-1-yl-, diethyl ester Synonym
- Phosphonic acid, allyl-, diethyl ester Synonym
- Phosphonic acid, 2-propenyl-, diethyl ester Synonym
- Diethyl P-2-propen-1-ylphosphonate Synonym
- Diethyl allylphosphonate Synonym
- Diethyl α-allylphosphonate Synonym
- Diethyl prop-2-enylphosphonate Synonym
- 3-Diethoxyphosphorylprop-1-ene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.17 g/mol | CAS Common Chemistry |
| 178.16799999999998 g/mol | RDKit | |
| 178.168 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0362 g/cm3 @ 17 °C | 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 |
| 2.4385 | RDKit | |
| Molar Refractivity | 45.92250000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 178.07588097 g/mol | RDKit |
| Boiling Point | 96.5-97.0 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 178.17 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
