Back to Search
Dimethyl P-(2-Hydroxyethyl)Phosphonate
CAS: 54731-72-5 | C4H11O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54731-72-5
Molecular Formula:
C4H11O4P
Molecular Weight:
154.10199999999998 g/mol
Names and Synonyms:
Dimethyl P-(2-Hydroxyethyl)Phosphonate
2-Dimethoxyphosphorylethanol
Dimethyl 2-phosphonoethanol
(2-Hydroxyethyl)phosphonic acid dimethyl ester
Dimethyl (β-hydroxyethyl)phosphonate
Dimethyl (2-hydroxyethyl)phosphonate
Dimethyl P-(2-hydroxyethyl)phosphonate
Phosphonic acid, (2-hydroxyethyl)-, dimethyl ester
Phosphonic acid, P-(2-hydroxyethyl)-, dimethyl ester
Identifiers:
SMILES:
COP(=O)(CCO)OC
InChI:
InChI=1S/C4H11O4P/c1-7-9(6,8-2)4-3-5/h5H,3-4H2,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.10 g/mol | Legacy Database |
| density | 1.17 g/cm³ | Legacy Database | |
| cas-boiling-point | 95-97 °C @ Press: 6 Torr | Legacy Database | |
| cas-canonical-smile | O=P(OC)(OC)CCO | Legacy Database | |
| cas-density | 1.1711 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C4H11O4P/c1-7-9(6,8-2)4-3-5/h5H,3-4H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=TZPPDWDHNIMTDQ-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Dimethyl P-(2-hydroxyethyl)phosphonate | Legacy Database | |
| LogP | 0.46459999999999996 | RDKit | |
| Molecular | Molecular Weight | 154.10199999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.039495462 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| Molar | Molar Refractivity | 33.57729999999999 | RDKit |
