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Molecule
Dimethyl P-(2-Oxopropyl)Phosphonate
CAS: 4202-14-6 · C5H11O4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4202-14-6
- Molecular Formula
- C5H11O4P
- Molecular Mass
- 166.11 g/mol
Identifiers
CAS Registry Number
4202-14-6
SMILES
COP(=O)(CC(C)=O)OC
InChI Key
UOWIYNWMROWVDG-UHFFFAOYSA-N
InChI
InChI=1S/C5H11O4P/c1-5(6)4-10(7,8-2)9-3/h4H2,1-3H3
Names and Synonyms
- Dimethyl P-(2-Oxopropyl)Phosphonate Common Name
- Phosphonic acid, P-(2-oxopropyl)-, dimethyl ester Synonym
- Phosphonic acid, acetonyl-, dimethyl ester Synonym
- Phosphonic acid, (2-oxopropyl)-, dimethyl ester Synonym
- Dimethyl P-(2-oxopropyl)phosphonate Synonym
- (2-Oxopropyl)phosphonic acid dimethyl ester Synonym
- Dimethyl (2-oxopropyl)phosphonate Synonym
- (Dimethylphosphono)acetone Synonym
- Dimethyl β-keto-propylphosphonate Synonym
- Dimethyl acetonylphosphonate Synonym
- Dimethyl 2-oxopropanephosphonate Synonym
- 1-Dimethoxyphosphorylpropan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.11 g/mol | CAS Common Chemistry |
| 166.11299999999997 g/mol | RDKit | |
| 166.113 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1748 g/cm3 @ 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 |
| 52.6 Ų | RDKit | |
| LogP | 1.0613 | RDKit |
| 1.15 | chempirical lib | |
| Molar Refractivity | 37.1725 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 166.039495462 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 166.11 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
