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Dimethyl P-(2-Oxopropyl)Phosphonate
CAS: 4202-14-6 | C5H11O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4202-14-6
Molecular Formula:
C5H11O4P
Molecular Mass:
166.11 g/mol
Names and Synonyms:
Dimethyl P-(2-Oxopropyl)Phosphonate
Phosphonic acid, P-(2-oxopropyl)-, dimethyl ester
Phosphonic acid, acetonyl-, dimethyl ester
Phosphonic acid, (2-oxopropyl)-, dimethyl ester
Dimethyl P-(2-oxopropyl)phosphonate
(2-Oxopropyl)phosphonic acid dimethyl ester
Dimethyl (2-oxopropyl)phosphonate
(Dimethylphosphono)acetone
Dimethyl β-keto-propylphosphonate
Dimethyl acetonylphosphonate
Dimethyl 2-oxopropanephosphonate
1-Dimethoxyphosphorylpropan-2-one
Identifiers:
SMILES:
COP(=O)(CC(C)=O)OC
InChI:
InChI=1S/C5H11O4P/c1-5(6)4-10(7,8-2)9-3/h4H2,1-3H3
Key Properties
Boiling Point
76-79 °C
CAS Common Chemistry
Density
1.17 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 | 166.11 g/mol | CAS Common Chemistry |
| 166.11299999999997 g/mol | RDKit | |
| 166.039495462 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1748 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 76-79 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CP(=O)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11O4P/c1-5(6)4-10(7,8-2)9-3/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UOWIYNWMROWVDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl P-(2-oxopropyl)phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 1.0613 | RDKit |
| Molar Refractivity | 37.1725 | RDKit |
