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Diethyl P-(Hydroxymethyl)Phosphonate
CAS: 3084-40-0 | C5H13O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3084-40-0
Molecular Formula:
C5H13O4P
Molecular Mass:
168.13 g/mol
Names and Synonyms:
Diethyl P-(Hydroxymethyl)Phosphonate
Phosphonic acid, P-(hydroxymethyl)-, diethyl ester
Phosphonic acid, (hydroxymethyl)-, diethyl ester
Diethyl P-(hydroxymethyl)phosphonate
Diethyl (hydroxymethyl)phosphonate
(Hydroxymethyl)phosphonate diethyl ester
Diethyl phosphonomethanol
Diethoxyphosphorylmethanol
Identifiers:
SMILES:
CCOP(=O)(CO)OCC
InChI:
InChI=1S/C5H13O4P/c1-3-8-10(7,5-6)9-4-2/h6H,3-5H2,1-2H3
Key Properties
Boiling Point
72 °C @ Press: 5 Torr
CAS Common Chemistry
Density
1.07 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 | 168.13 g/mol | CAS Common Chemistry |
| 168.12899999999996 g/mol | RDKit | |
| 168.055145526 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0726 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 72 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)CO | CAS Common Chemistry |
| InChI | InChI=1S/C5H13O4P/c1-3-8-10(7,5-6)9-4-2/h6H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RWIGWWBLTJLKMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-(hydroxymethyl)phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 1.2023 | RDKit |
| Molar Refractivity | 37.9443 | RDKit |
